{4-[N-(4-fluorophenyl)carboximidoyl]phenyl}boronic acid

• ChemBase ID: 94607
• Molecular Formular: C13H11BFNO2
• Molecular Mass: 243.0413432
• Monoisotopic Mass: 243.08668722
• SMILES: B(c1ccc(cc1)/C=N/c1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)/N=C/c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H11BFNO2/c15-12-5-7-13(8-6-12)16-9-10-1-3-11(4-2-10)14(17)18/h1-9,17-18H
• InChIKey: NSSYHLANVKIRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[N-(4-fluorophenyl)carboximidoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[N-(4-fluorophenyl)carboximidoyl]phenylboronic acid
• Synonyms: (4-Fluorophenylaminomethylene)-4-benzeneboronic acid

Database IDs

• MDL Number: MFCD09258935
• PubChem SID: 162081261
• PubChem CID: 44717322

CALCULATED PROPERTIES

• Acid pKa: 8.700615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9798462
• LogD (pH = 7.4): 3.959399
• Log P: 3.9805
• Molar Refractivity: 66.1495 cm^3
• Polarizability: 25.317575 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant