3-chloro-2,4,5-trifluorobenzoic acid

C7H2ClF3O2 — CID 2734269

IUPAC3-chloro-2,4,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKeyKBESHLYCSZINAJ-UHFFFAOYSA-N
MW210.54 g/mol
LogP2.46
Rot. Bonds1

About 3-chloro-2,4,5-trifluorobenzoic acid

3-chloro-2,4,5-trifluorobenzoic acid (PubChem CID 2734269) has the molecular formula C7H2ClF3O2 and a molecular weight of 210.54 g/mol. Its IUPAC name is 3-chloro-2,4,5-trifluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-2,4,5-trifluorobenzoic acid
PubChem CID2734269
Molecular FormulaC7H2ClF3O2
Molecular Weight210.54 g/mol
Exact Mass209.97
IUPAC Name3-chloro-2,4,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKeyKBESHLYCSZINAJ-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-chloro-2,4,5-trifluorobenzoic 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 3-chloro-2,4,5-trifluorobenzoic acid?
The IUPAC name of 3-chloro-2,4,5-trifluorobenzoic acid (CID 2734269) is 3-chloro-2,4,5-trifluorobenzoic acid.
What is the SMILES notation for 3-chloro-2,4,5-trifluorobenzoic acid?
The canonical SMILES for 3-chloro-2,4,5-trifluorobenzoic acid is O=C(O)c1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2,4,5-trifluorobenzoic acid?
The InChIKey is KBESHLYCSZINAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13).
What are the key properties of 3-chloro-2,4,5-trifluorobenzoic acid?
3-chloro-2,4,5-trifluorobenzoic acid has a molecular weight of 210.54 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4,5-trifluorobenzoic acid is sourced from PubChem (CID 2734269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).