(3-acetamido-4-fluorophenyl)boronic acid

• ChemBase ID: 98169
• Molecular Formular: C8H9BFNO3
• Molecular Mass: 196.9713632
• Monoisotopic Mass: 197.06595177
• SMILES: B(c1ccc(c(c1)NC(=O)C)F)(O)O
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)B(O)O
• InChI: InChI=1S/C8H9BFNO3/c1-5(12)11-8-4-6(9(13)14)2-3-7(8)10/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: XJTIWQQDEHAMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetamido-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-acetamido-4-fluorophenylboronic acid
• Synonyms: 5'-Borono-2'-fluoroacetanilide; 3-(Acetylamino)-4-fluorobenzeneboronic acid; 3-Acetamido-4-fluorobenzeneboronic acid

Database IDs

• PubChem SID: 162105054
• PubChem CID: 56845122

CALCULATED PROPERTIES

• Acid pKa: 8.723107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1045417
• LogD (pH = 7.4): 1.0847443
• Log P: 1.1048
• Molar Refractivity: 45.6829 cm^3
• Polarizability: 18.16752 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon