3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid

C8H3ClF4O2 — CID 86277703

IUPAC3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C8H3ClF4O2/c9-5-4(8(11,12)13)2-1-3(6(5)10)7(14)15/h1-2H,(H,14,15)
InChIKeyYCTXIAVHSINVAO-UHFFFAOYSA-N
MW242.56 g/mol
LogP3.20
Rot. Bonds1

About 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid

3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid (PubChem CID 86277703) has the molecular formula C8H3ClF4O2 and a molecular weight of 242.56 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
PubChem CID86277703
Molecular FormulaC8H3ClF4O2
Molecular Weight242.56 g/mol
Exact Mass241.98
IUPAC Name3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C8H3ClF4O2/c9-5-4(8(11,12)13)2-1-3(6(5)10)7(14)15/h1-2H,(H,14,15)
InChIKeyYCTXIAVHSINVAO-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475
3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 11735652
2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 141180103
3-chloro-2-fluoro-4-formylbenzoic acid
CID 164891757
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
3-chloro-2-fluoro-4-(trifluoromethyl)aniline
CID 130849089
2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
4-(3-chloro-5-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333287
2-[2-chloro-6-fluoro-3-(trifluoromethyl)phenyl]acetic acid
CID 119006326
3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171008057

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid (CID 86277703) is 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid?
The InChIKey is YCTXIAVHSINVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF4O2/c9-5-4(8(11,12)13)2-1-3(6(5)10)7(14)15/h1-2H,(H,14,15).
What are the key properties of 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid?
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid has a molecular weight of 242.56 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 86277703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).