(4-{[(4-fluorophenyl)amino]methyl}phenyl)boronic acid

• ChemBase ID: 94608
• Molecular Formular: C13H13BFNO2
• Molecular Mass: 245.0572232
• Monoisotopic Mass: 245.10233728
• SMILES: B(c1ccc(cc1)CNc1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)NCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H13BFNO2/c15-12-5-7-13(8-6-12)16-9-10-1-3-11(4-2-10)14(17)18/h1-8,16-18H,9H2
• InChIKey: CSNVMFZDDMXQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(4-fluorophenyl)amino]methyl}phenyl)boronic acid
• IUPAC Traditional name: (4-{[(4-fluorophenyl)amino]methyl}phenyl)boronic acid
• Synonyms: (4-Fluorophenylaminomethyl)-4-benzeneboronic acid

Database IDs

• MDL Number: MFCD08458055
• PubChem SID: 162081262
• PubChem CID: 44717323

CALCULATED PROPERTIES

• Acid pKa: 8.749204
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1159863
• LogD (pH = 7.4): 3.1107152
• Log P: 3.1298
• Molar Refractivity: 65.6263 cm^3
• Polarizability: 25.758297 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive