5-{[(4-fluorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 275964
• Molecular Formular: C14H12FN3O
• Molecular Mass: 257.2629832
• Monoisotopic Mass: 257.09644024
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H12FN3O/c15-10-3-1-9(2-4-10)8-16-11-5-6-12-13(7-11)18-14(19)17-12/h1-7,16H,8H2,(H2,17,18,19)
• InChIKey: QVFKZLKQPMWAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-fluorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[(4-fluorophenyl)methyl]amino}-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[(4-fluorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD02648577
• PubChem SID: 164331874
• PubChem CID: 590528

CALCULATED PROPERTIES

• Acid pKa: 12.905254
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.4813676
• LogD (pH = 7.4): 2.4853108
• Log P: 2.4853625
• Molar Refractivity: 75.0176 cm^3
• Polarizability: 26.005016 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%