2-chloro-4,5-difluorobenzoic acid;hydrochloride

C7H4Cl2F2O2 — CID 67860765

IUPAC2-chloro-4,5-difluorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C7H3ClF2O2.ClH/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2H,(H,11,12);1H
InChIKeyYEDFPXYELFVXAF-UHFFFAOYSA-N
MW229.01 g/mol
LogP2.74
Rot. Bonds1

About 2-chloro-4,5-difluorobenzoic acid;hydrochloride

2-chloro-4,5-difluorobenzoic acid;hydrochloride (PubChem CID 67860765) has the molecular formula C7H4Cl2F2O2 and a molecular weight of 229.01 g/mol. Its IUPAC name is 2-chloro-4,5-difluorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-chloro-4,5-difluorobenzoic acid;hydrochloride
PubChem CID67860765
Molecular FormulaC7H4Cl2F2O2
Molecular Weight229.01 g/mol
Exact Mass227.96
IUPAC Name2-chloro-4,5-difluorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C7H3ClF2O2.ClH/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2H,(H,11,12);1H
InChIKeyYEDFPXYELFVXAF-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.01
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-chloro-4,5-difluorobenzoic acid;hydrochloride 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

sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
CID 91881656
1-(2-chloro-4,5-difluorophenyl)-2,2-difluoroethanone
CID 107475870
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride
CID 160658516
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
(2-amino-4,5-difluorophenyl)-(2-chloro-4,5-difluorophenyl)methanone
CID 107477775
(2-chloro-4,5-difluorophenyl)-(4-chlorophenyl)methanone
CID 107475645
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
(2-chloro-4,5-difluorophenyl)-(5-chloro-2-fluorophenyl)methanone
CID 107475826
2-chloro-4,5-difluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 113337541

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluorobenzoic acid;hydrochloride?
The IUPAC name of 2-chloro-4,5-difluorobenzoic acid;hydrochloride (CID 67860765) is 2-chloro-4,5-difluorobenzoic acid;hydrochloride.
What is the SMILES notation for 2-chloro-4,5-difluorobenzoic acid;hydrochloride?
The canonical SMILES for 2-chloro-4,5-difluorobenzoic acid;hydrochloride is Cl.O=C(O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluorobenzoic acid;hydrochloride?
The InChIKey is YEDFPXYELFVXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2O2.ClH/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2H,(H,11,12);1H.
What are the key properties of 2-chloro-4,5-difluorobenzoic acid;hydrochloride?
2-chloro-4,5-difluorobenzoic acid;hydrochloride has a molecular weight of 229.01 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluorobenzoic acid;hydrochloride is sourced from PubChem (CID 67860765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).