Showing metabocard for 4-(trifluoromethyl)benzaldehyde (MMDBc0054259)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:02:13 UTC
Update Date2025-10-07 16:04:12 UTC
Metabolite IDMMDBc0054259
Metabolite Identification
Common Name4-(trifluoromethyl)benzaldehyde
Description4-(trifluoromethyl)benzaldehyde is a member of the aromatic aldehyde class, characterized by a benzene ring substituted with a trifluoromethyl group and an aldehyde functional group. Its chemical structure features a benzaldehyde moiety with a -CF3 group at the para position, which significantly influences its reactivity and interactions. In various chemical processes, 4-(trifluoromethyl)benzaldehyde serves as a precursor in molecular layer deposition (MLD), where it is utilized alongside other aromatic compounds to create thin films with specific properties. For instance, it has been involved in MLD processes using trimethylaluminum and ozone, indicating its role in synthesizing advanced materials (PMID:31458876 ). Additionally, it has been employed in sequences with other precursors to analyze compositional changes in films, demonstrating its utility in materials science (PMID:28838240 ). Furthermore, the compound has been utilized in X-ray photoelectron spectroscopy (XPS) studies to measure amine content in plasma polymer films, showcasing its relevance in surface chemistry (PMID:26791435 ). Overall, 4-(trifluoromethyl)benzaldehyde is integral to various chemical pathways, particularly in the development of novel materials.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fadde54e2f8>


  Mrv1652309112101202D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fadde54e2f8>

HMDB0246314
     RDKit          3D
4-(Trifluoromethyl)benzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8372   -0.7503   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.2065   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.1153   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.2202   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    1.1239   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.1139    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.1891    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.1637    1.1111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    1.0215    0.7403 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.3902   -0.9800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.2225    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.1081   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.2274   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.2143   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    1.9868    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.1857    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.9924   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
 11 16  1  0
 12 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007fadde54e2f8>


  Mrv1652309112101202D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054259

> <DATABASE_NAME>
MIME

> <SMILES>
FC(F)(F)C1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H

> <INCHI_KEY>
BEOBZEOPTQQELP-UHFFFAOYSA-N

> <FORMULA>
C8H5F3O

> <MOLECULAR_WEIGHT>
174.122

> <EXACT_MASS>
174.02924927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48034984740506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(trifluoromethyl)benzaldehyde

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.563596642333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.11212030798198

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.6157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-(trifluoromethyl)benzoyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fadde54e2f8>

HMDB0246314
     RDKit          3D
4-(Trifluoromethyl)benzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8372   -0.7503   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.2065   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.1153   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.2202   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    1.1239   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.1139    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.1891    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.1637    1.1111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    1.0215    0.7403 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.3902   -0.9800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.2225    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.1081   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.2274   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.2143   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    1.9868    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.1857    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.9924   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
 11 16  1  0
 12 17  1  0
M  END
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PDB for #<Metabolite:0x00007fadde54e2f8>

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007fadde54e2f8>

COMPND    HMDB0246314
HETATM    1  O1  UNL     1       3.837  -0.750  -0.253  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.071   0.206  -0.160  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.626   0.115  -0.122  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.789   1.220  -0.097  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.585   1.124  -0.030  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.231  -0.114   0.023  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.703  -0.189   0.159  1.00  0.00           C  
HETATM    8  F1  UNL     1      -3.053  -1.164   1.111  1.00  0.00           F  
HETATM    9  F2  UNL     1      -3.194   1.022   0.740  1.00  0.00           F  
HETATM   10  F3  UNL     1      -3.396  -0.390  -0.980  1.00  0.00           F  
HETATM   11  C7  UNL     1      -0.422  -1.223   0.002  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.968  -1.108  -0.070  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.526   1.227  -0.126  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.245   2.214  -0.139  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.216   1.987   0.001  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.883  -2.186   0.028  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.621  -1.992  -0.088  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   12
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   11
CONECT    7    8    9   10
CONECT   11   12   12   16
CONECT   12   17
END
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SMILES for #<Metabolite:0x00007fadde54e2f8>

FC(F)(F)C1=CC=C(C=O)C=C1
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INCHI for #<Metabolite:0x00007fadde54e2f8>

InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
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Synonyms
ValueSource
Para-(trifluoromethyl)benzaldehydeHMDB
Molecular FormulaC8H5F3O
Average Mass174.122
Monoisotopic Mass174.02924927
IUPAC Name4-(trifluoromethyl)benzaldehyde
Traditional Namep-(trifluoromethyl)benzoyl
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
InChI KeyBEOBZEOPTQQELP-UHFFFAOYSA-N