2-(4-fluorophenyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 258398
• Molecular Formular: C13H10FN3
• Molecular Mass: 227.2370032
• Monoisotopic Mass: 227.08587556
• SMILES: n1c([nH]c2c1cc(N)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C13H10FN3/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,15H2,(H,16,17)
• InChIKey: DMELUAJRVWGKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-(4-fluorophenyl)-1H-benzimidazol-5-amine

Database IDs

• MDL Number: MFCD09930659
• PubChem SID: 164314308
• PubChem CID: 23085635

CALCULATED PROPERTIES

• Acid pKa: 12.482267
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5849239
• LogD (pH = 7.4): 2.5256581
• Log P: 2.59805
• Molar Refractivity: 74.9869 cm^3
• Polarizability: 25.701515 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.275

Product Information

• Purity: 95%