{[4-(4-fluorophenyl)-1H-imidazol-2-yl]methyl}(methyl)amine

• ChemBase ID: 117071
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1c(c[nH]c1CNC)c1ccc(cc1)F
• Canonical SMILES: CNCc1[nH]cc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3/c1-13-7-11-14-6-10(15-11)8-2-4-9(12)5-3-8/h2-6,13H,7H2,1H3,(H,14,15)
• InChIKey: FYDAIMZQXLYTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(4-fluorophenyl)-1H-imidazol-2-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(4-fluorophenyl)-1H-imidazol-2-yl]methyl}(methyl)amine
• Synonyms: {[4-(4-fluorophenyl)-1H-imidazol-2-yl]methyl}methylamine dihydrochloride

Database IDs

• PubChem SID: 162107100
• PubChem CID: 43651450

CALCULATED PROPERTIES

• Acid pKa: 13.003953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.89427733
• LogD (pH = 7.4): 0.8360016
• Log P: 1.6620687
• Molar Refractivity: 56.5684 cm^3
• Polarizability: 22.948101 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.53

Product Information

• Purity: 95+%
• Salt Data: 2 HCl