ChemFOnt: Showing chemical card for 4-Fluoro-2-(trifluoromethyl)phenylacetic acid (CFc000224385)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:49 UTC

Chemfont ID

CFc000224385

Molecule Identification

Common Name

4-Fluoro-2-(trifluoromethyl)phenylacetic acid

Definition

4-Fluoro-2-(trifluoromethyl)phenylacetic acid 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-Fluoro-2-(trifluoromethyl)phenylacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Fluoro-2-(trifluoromethyl)phenylacetate	Generator

Chemical Formula

C₉H₆F₄O₂

Average Molecular Weight

222.139

Monoisotopic Molecular Weight

222.030392085

IUPAC Name

2-[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid

Traditional Name

[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=C(C=C(F)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)

InChI Key

BMUFUJMVNODTAD-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
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organofluoride
Organohalogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.1 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.63	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.29	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	3	ChemAxon
Refractivity	43.56 m³·mol⁻¹	ChemAxon
Polarizability	16.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244849

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2019224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2737592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Fluoro-2-(trifluoromethyl)phenylacetic acid (CFc000224385)

MOL for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

3D MOL for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

3D SDF for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

3D-SDF for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

PDB for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

3D PDB for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

SMILES for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

INCHI for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

Structure for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

3D Structure for CFc000224385 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)