ChemFOnt: Showing chemical card for 4-(Trifluoromethyl)benzoic acid (CFc000225851)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:36 UTC

Chemfont ID

CFc000225851

Molecule Identification

Common Name

4-(Trifluoromethyl)benzoic acid

Definition

4-(Trifluoromethyl)benzoic acid, also known as p-carboxybenzotrifluoride or a,a,a-trifluoro-p-toluate, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on 4-(Trifluoromethyl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha,alpha,alpha-Trifluoro-p-toluic acid	ChEBI
p-Carboxybenzotrifluoride	ChEBI
p-Trifluoroformylbenzoic acid	ChEBI
p-Trifluoromethylbenzoic acid	ChEBI
a,a,a-Trifluoro-p-toluate	Generator
a,a,a-Trifluoro-p-toluic acid	Generator
alpha,alpha,alpha-Trifluoro-p-toluate	Generator
Α,α,α-trifluoro-p-toluate	Generator
Α,α,α-trifluoro-p-toluic acid	Generator
p-Trifluoroformylbenzoate	Generator
p-Trifluoromethylbenzoate	Generator
4-(Trifluoromethyl)benzoate	Generator
4-TFMBA	HMDB
Para-(trifluoromethyl)benzoic acid	HMDB

Chemical Formula

C₈H₅F₃O₂

Average Molecular Weight

190.121

Monoisotopic Molecular Weight

190.02416389

IUPAC Name

4-(trifluoromethyl)benzoic acid

Traditional Name

4-trifluoromethylbenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

InChI Key

SWKPKONEIZGROQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organofluoride
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoic acids (CHEBI:60696 )
(trifluoromethyl)benzenes (CHEBI:60696 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.62 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.51	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.29 m³·mol⁻¹	ChemAxon
Polarizability	14.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246315

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9966

PDB ID

Not Available

ChEBI ID

60696

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(Trifluoromethyl)benzoic acid (CFc000225851)

MOL for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

3D MOL for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

3D SDF for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

3D-SDF for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

PDB for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

3D PDB for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

SMILES for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

INCHI for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

Structure for CFc000225851 (4-(Trifluoromethyl)benzoic acid)

3D Structure for CFc000225851 (4-(Trifluoromethyl)benzoic acid)