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

• ChemBase ID: 283094
• Molecular Formular: C13H10FN3
• Molecular Mass: 227.2370032
• Monoisotopic Mass: 227.08587556
• SMILES: c1(n(c2c(n1)cccc2)c1c(F)cccc1)N
• Canonical SMILES: Nc1nc2c(n1c1ccccc1F)cccc2
• InChI: InChI=1S/C13H10FN3/c14-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)16-13(17)15/h1-8H,(H2,15,16)
• InChIKey: PDQPGKBWLNFWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11202310
• PubChem SID: 180668625
• PubChem CID: 43148844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5510437
• LogD (pH = 7.4): 2.6508176
• Log P: 3.0204
• Molar Refractivity: 74.3522 cm^3
• Polarizability: 25.719086 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.532

Product Information

• Purity: 95%