(2-chloro-3-fluoro-5-methylphenyl)boronic acid

C7H7BClFO2 — CID 138987174

IUPAC(2-chloro-3-fluoro-5-methylphenyl)boronic acid
SMILESCc1cc(F)c(Cl)c(B(O)O)c1
InChIInChI=1S/C7H7BClFO2/c1-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,11-12H,1H3
InChIKeyDZXZIURVWJLWBQ-UHFFFAOYSA-N
MW188.39 g/mol
LogP0.47
Rot. Bonds1

About (2-chloro-3-fluoro-5-methylphenyl)boronic acid

(2-chloro-3-fluoro-5-methylphenyl)boronic acid (PubChem CID 138987174) has the molecular formula C7H7BClFO2 and a molecular weight of 188.39 g/mol. Its IUPAC name is (2-chloro-3-fluoro-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-3-fluoro-5-methylphenyl)boronic acid
PubChem CID138987174
Molecular FormulaC7H7BClFO2
Molecular Weight188.39 g/mol
Exact Mass188.02
IUPAC Name(2-chloro-3-fluoro-5-methylphenyl)boronic acid
SMILESCc1cc(F)c(Cl)c(B(O)O)c1
InChIInChI=1S/C7H7BClFO2/c1-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,11-12H,1H3
InChIKeyDZXZIURVWJLWBQ-UHFFFAOYSA-N
XLogP0.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chloro-3-fluoro-5-methylphenyl)boronic 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-3-fluoro-5-methylphenyl)boronic acid?
The IUPAC name of (2-chloro-3-fluoro-5-methylphenyl)boronic acid (CID 138987174) is (2-chloro-3-fluoro-5-methylphenyl)boronic acid.
What is the SMILES notation for (2-chloro-3-fluoro-5-methylphenyl)boronic acid?
The canonical SMILES for (2-chloro-3-fluoro-5-methylphenyl)boronic acid is Cc1cc(F)c(Cl)c(B(O)O)c1.
What is the InChIKey of (2-chloro-3-fluoro-5-methylphenyl)boronic acid?
The InChIKey is DZXZIURVWJLWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO2/c1-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,11-12H,1H3.
What are the key properties of (2-chloro-3-fluoro-5-methylphenyl)boronic acid?
(2-chloro-3-fluoro-5-methylphenyl)boronic acid has a molecular weight of 188.39 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluoro-5-methylphenyl)boronic acid is sourced from PubChem (CID 138987174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).