(3-bromo-4-fluorophenyl)methylboronic acid

C7H7BBrFO2 — CID 63701989

IUPAC(3-bromo-4-fluorophenyl)methylboronic acid
SMILESOB(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C7H7BBrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,11-12H,4H2
InChIKeyBASNCOVQZHHTBS-UHFFFAOYSA-N
MW232.84 g/mol
LogP1.14
Rot. Bonds2

About (3-bromo-4-fluorophenyl)methylboronic acid

(3-bromo-4-fluorophenyl)methylboronic acid (PubChem CID 63701989) has the molecular formula C7H7BBrFO2 and a molecular weight of 232.84 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)methylboronic acid.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)methylboronic acid
PubChem CID63701989
Molecular FormulaC7H7BBrFO2
Molecular Weight232.84 g/mol
Exact Mass231.97
IUPAC Name(3-bromo-4-fluorophenyl)methylboronic acid
SMILESOB(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C7H7BBrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,11-12H,4H2
InChIKeyBASNCOVQZHHTBS-UHFFFAOYSA-N
XLogP1.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.84
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-bromo-4-fluorophenyl)methylboronic 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

N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
CID 43502496
1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
CID 7439362
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
3-(3-bromo-4-fluorophenyl)propane-1-thiol
CID 146910574
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
(3-bromo-4-fluorophenyl)methylurea
CID 131036089
[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methanol
CID 66024777
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
[1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
CID 145311791
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpentan-2-amine
CID 115818971

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)methylboronic acid?
The IUPAC name of (3-bromo-4-fluorophenyl)methylboronic acid (CID 63701989) is (3-bromo-4-fluorophenyl)methylboronic acid.
What is the SMILES notation for (3-bromo-4-fluorophenyl)methylboronic acid?
The canonical SMILES for (3-bromo-4-fluorophenyl)methylboronic acid is OB(O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)methylboronic acid?
The InChIKey is BASNCOVQZHHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BBrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,11-12H,4H2.
What are the key properties of (3-bromo-4-fluorophenyl)methylboronic acid?
(3-bromo-4-fluorophenyl)methylboronic acid has a molecular weight of 232.84 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)methylboronic acid is sourced from PubChem (CID 63701989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).