[4-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 117089
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1c(c[nH]c1CN)c1ccc(cc1)F
• Canonical SMILES: NCc1[nH]cc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C10H10FN3/c11-8-3-1-7(2-4-8)9-6-13-10(5-12)14-9/h1-4,6H,5,12H2,(H,13,14)
• InChIKey: AJSVWOCYSPNHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [4-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine
• Synonyms: {[4-(4-fluorophenyl)-1H-imidazol-2-yl]methyl}amine dihydrochloride; 1-[4-(4-FLUOROPHENYL)-1H-IMIDAZOL-2-YL]METHANAMINE

Database IDs

• PubChem SID: 162107108
• PubChem CID: 43649246

CALCULATED PROPERTIES

• Acid pKa: 13.0087385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2537513
• LogD (pH = 7.4): 0.43352747
• Log P: 1.2294883
• Molar Refractivity: 51.7938 cm^3
• Polarizability: 21.104374 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.005

Product Information

• Purity: 95+%; 98%
• Salt Data: 2 HCl