3-chloro-2,5-difluoro-4-methylbenzoic acid

C8H5ClF2O2 — CID 170274339

IUPAC3-chloro-2,5-difluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(F)c1Cl
InChIInChI=1S/C8H5ClF2O2/c1-3-5(10)2-4(8(12)13)7(11)6(3)9/h2H,1H3,(H,12,13)
InChIKeyMDOJUXQNYIHHKC-UHFFFAOYSA-N
MW206.57 g/mol
LogP2.62
Rot. Bonds1

About 3-chloro-2,5-difluoro-4-methylbenzoic acid

3-chloro-2,5-difluoro-4-methylbenzoic acid (PubChem CID 170274339) has the molecular formula C8H5ClF2O2 and a molecular weight of 206.57 g/mol. Its IUPAC name is 3-chloro-2,5-difluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-chloro-2,5-difluoro-4-methylbenzoic acid
PubChem CID170274339
Molecular FormulaC8H5ClF2O2
Molecular Weight206.57 g/mol
Exact Mass205.99
IUPAC Name3-chloro-2,5-difluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(F)c1Cl
InChIInChI=1S/C8H5ClF2O2/c1-3-5(10)2-4(8(12)13)7(11)6(3)9/h2H,1H3,(H,12,13)
InChIKeyMDOJUXQNYIHHKC-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-2,5-difluoro-4-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

Related Compounds

2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
5-fluoro-2-hydroxy-3,4-dimethylbenzoic acid
CID 142521933
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid
CID 88546378
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
5-amino-3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 84673726
4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
CID 155684201

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5-difluoro-4-methylbenzoic acid?
The IUPAC name of 3-chloro-2,5-difluoro-4-methylbenzoic acid (CID 170274339) is 3-chloro-2,5-difluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-chloro-2,5-difluoro-4-methylbenzoic acid?
The canonical SMILES for 3-chloro-2,5-difluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)c(F)c1Cl.
What is the InChIKey of 3-chloro-2,5-difluoro-4-methylbenzoic acid?
The InChIKey is MDOJUXQNYIHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O2/c1-3-5(10)2-4(8(12)13)7(11)6(3)9/h2H,1H3,(H,12,13).
What are the key properties of 3-chloro-2,5-difluoro-4-methylbenzoic acid?
3-chloro-2,5-difluoro-4-methylbenzoic acid has a molecular weight of 206.57 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5-difluoro-4-methylbenzoic acid is sourced from PubChem (CID 170274339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).