4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid

C13H6ClF3O2 — CID 114024694

IUPAC4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H6ClF3O2/c14-6-1-2-8(13(18)19)9(5-6)7-3-4-10(15)12(17)11(7)16/h1-5H,(H,18,19)
InChIKeyVOPKUFHKMZVUFE-UHFFFAOYSA-N
MW286.64 g/mol
LogP4.12
Rot. Bonds2

About 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid

4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid (PubChem CID 114024694) has the molecular formula C13H6ClF3O2 and a molecular weight of 286.64 g/mol. Its IUPAC name is 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid
PubChem CID114024694
Molecular FormulaC13H6ClF3O2
Molecular Weight286.64 g/mol
Exact Mass286.00
IUPAC Name4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H6ClF3O2/c14-6-1-2-8(13(18)19)9(5-6)7-3-4-10(15)12(17)11(7)16/h1-5H,(H,18,19)
InChIKeyVOPKUFHKMZVUFE-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
CID 114024727
4-chloro-2-phenylbenzoic acid
CID 11424784
2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
CID 90412939
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
5-chloro-2-(2,5-dichlorophenyl)benzoic acid
CID 39233778
5-chloro-2-(3,5-difluorophenyl)benzoic acid
CID 82107209
4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid
CID 134629032
2-(2,5-dichlorophenyl)-6-fluoropyridine-3-carboxylic acid
CID 118813640
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228331

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid?
The IUPAC name of 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid (CID 114024694) is 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid is O=C(O)c1ccc(Cl)cc1-c1ccc(F)c(F)c1F.
What is the InChIKey of 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid?
The InChIKey is VOPKUFHKMZVUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3O2/c14-6-1-2-8(13(18)19)9(5-6)7-3-4-10(15)12(17)11(7)16/h1-5H,(H,18,19).
What are the key properties of 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid?
4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid has a molecular weight of 286.64 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid is sourced from PubChem (CID 114024694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).