2-chloro-4,5,6-trifluoro-3-methylbenzoic acid

C8H4ClF3O2 — CID 90460489

IUPAC2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
SMILESCc1c(F)c(F)c(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H4ClF3O2/c1-2-4(9)3(8(13)14)6(11)7(12)5(2)10/h1H3,(H,13,14)
InChIKeyLIXTVXGVKMDWBJ-UHFFFAOYSA-N
MW224.56 g/mol
LogP2.76
Rot. Bonds1

About 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid

2-chloro-4,5,6-trifluoro-3-methylbenzoic acid (PubChem CID 90460489) has the molecular formula C8H4ClF3O2 and a molecular weight of 224.56 g/mol. Its IUPAC name is 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
PubChem CID90460489
Molecular FormulaC8H4ClF3O2
Molecular Weight224.56 g/mol
Exact Mass223.99
IUPAC Name2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
SMILESCc1c(F)c(F)c(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H4ClF3O2/c1-2-4(9)3(8(13)14)6(11)7(12)5(2)10/h1H3,(H,13,14)
InChIKeyLIXTVXGVKMDWBJ-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.56
LogP ≤ 52.76
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 2-chloro-4,5,6-trifluoro-3-methylbenzoic 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 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid?
The IUPAC name of 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid (CID 90460489) is 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid.
What is the SMILES notation for 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid?
The canonical SMILES for 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid is Cc1c(F)c(F)c(F)c(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid?
The InChIKey is LIXTVXGVKMDWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O2/c1-2-4(9)3(8(13)14)6(11)7(12)5(2)10/h1H3,(H,13,14).
What are the key properties of 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid?
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid has a molecular weight of 224.56 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5,6-trifluoro-3-methylbenzoic acid is sourced from PubChem (CID 90460489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).