(3-bromo-2-fluoro-6-methylphenyl)boronic acid

C7H7BBrFO2 — CID 119011274

IUPAC(3-bromo-2-fluoro-6-methylphenyl)boronic acid
SMILESCc1ccc(Br)c(F)c1B(O)O
InChIInChI=1S/C7H7BBrFO2/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3,11-12H,1H3
InChIKeyFXPYHAXAVPHRAH-UHFFFAOYSA-N
MW232.84 g/mol
LogP0.58
Rot. Bonds1

About (3-bromo-2-fluoro-6-methylphenyl)boronic acid

(3-bromo-2-fluoro-6-methylphenyl)boronic acid (PubChem CID 119011274) has the molecular formula C7H7BBrFO2 and a molecular weight of 232.84 g/mol. Its IUPAC name is (3-bromo-2-fluoro-6-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-2-fluoro-6-methylphenyl)boronic acid
PubChem CID119011274
Molecular FormulaC7H7BBrFO2
Molecular Weight232.84 g/mol
Exact Mass231.97
IUPAC Name(3-bromo-2-fluoro-6-methylphenyl)boronic acid
SMILESCc1ccc(Br)c(F)c1B(O)O
InChIInChI=1S/C7H7BBrFO2/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3,11-12H,1H3
InChIKeyFXPYHAXAVPHRAH-UHFFFAOYSA-N
XLogP0.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.84
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-bromo-2-fluoro-6-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 (3-bromo-2-fluoro-6-methylphenyl)boronic acid?
The IUPAC name of (3-bromo-2-fluoro-6-methylphenyl)boronic acid (CID 119011274) is (3-bromo-2-fluoro-6-methylphenyl)boronic acid.
What is the SMILES notation for (3-bromo-2-fluoro-6-methylphenyl)boronic acid?
The canonical SMILES for (3-bromo-2-fluoro-6-methylphenyl)boronic acid is Cc1ccc(Br)c(F)c1B(O)O.
What is the InChIKey of (3-bromo-2-fluoro-6-methylphenyl)boronic acid?
The InChIKey is FXPYHAXAVPHRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BBrFO2/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3,11-12H,1H3.
What are the key properties of (3-bromo-2-fluoro-6-methylphenyl)boronic acid?
(3-bromo-2-fluoro-6-methylphenyl)boronic acid has a molecular weight of 232.84 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluoro-6-methylphenyl)boronic acid is sourced from PubChem (CID 119011274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).