[2-(3-fluorophenyl)-1H-imidazol-5-yl]methanamine

• ChemBase ID: 803420
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: C(N)c1[nH]c(nc1)c1cc(ccc1)F
• Canonical SMILES: NCc1cnc([nH]1)c1cccc(c1)F
• InChI: InChI=1S/C10H10FN3/c11-8-3-1-2-7(4-8)10-13-6-9(5-12)14-10/h1-4,6H,5,12H2,(H,13,14)
• InChIKey: PKJBKEOURLTVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorophenyl)-1H-imidazol-5-yl]methanamine
• IUPAC Traditional name: [2-(3-fluorophenyl)-3H-imidazol-4-yl]methanamine
• Synonyms: 1-[2-(3-FLUOROPHENYL)-1H-IMIDAZOL-5-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 11.83185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9211632
• LogD (pH = 7.4): -0.28418735
• Log P: 1.0680175
• Molar Refractivity: 62.6817 cm^3
• Polarizability: 20.420826 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%