4-chloro-2,5-difluorobenzoic acid

C7H3ClF2O2 — CID 2733274

IUPAC4-chloro-2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C7H3ClF2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
InChIKeyPEPCYJSDHYMIFN-UHFFFAOYSA-N
MW192.55 g/mol
LogP2.32
Rot. Bonds1

About 4-chloro-2,5-difluorobenzoic acid

4-chloro-2,5-difluorobenzoic acid (PubChem CID 2733274) has the molecular formula C7H3ClF2O2 and a molecular weight of 192.55 g/mol. Its IUPAC name is 4-chloro-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-chloro-2,5-difluorobenzoic acid
PubChem CID2733274
Molecular FormulaC7H3ClF2O2
Molecular Weight192.55 g/mol
Exact Mass191.98
IUPAC Name4-chloro-2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C7H3ClF2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
InChIKeyPEPCYJSDHYMIFN-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-2,5-difluorobenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluorobenzoic acid?
The IUPAC name of 4-chloro-2,5-difluorobenzoic acid (CID 2733274) is 4-chloro-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-chloro-2,5-difluorobenzoic acid?
The canonical SMILES for 4-chloro-2,5-difluorobenzoic acid is O=C(O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluorobenzoic acid?
The InChIKey is PEPCYJSDHYMIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12).
What are the key properties of 4-chloro-2,5-difluorobenzoic acid?
4-chloro-2,5-difluorobenzoic acid has a molecular weight of 192.55 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluorobenzoic acid is sourced from PubChem (CID 2733274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).