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

• ChemBase ID: 246666
• Molecular Formular: C13H10FN3
• Molecular Mass: 227.2370032
• Monoisotopic Mass: 227.08587556
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)n1c(N)nc2c1cccc2
• InChI: InChI=1S/C13H10FN3/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)16-13(17)15/h1-8H,(H2,15,16)
• InChIKey: AEAOFTBZFMMLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11202307
• PubChem SID: 164302576
• PubChem CID: 43148841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.545078
• LogD (pH = 7.4): 2.6371486
• Log P: 3.0204
• Molar Refractivity: 74.3522 cm^3
• Polarizability: 25.711042 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.532

Product Information

• Purity: 95%