ethyl[(2-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)amine

• ChemBase ID: 515486
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: n1c([nH]cc1)CN(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(Cc1ncc[nH]1)Cc1ccccc1F
• InChI: InChI=1S/C13H16FN3/c1-2-17(10-13-15-7-8-16-13)9-11-5-3-4-6-12(11)14/h3-8H,2,9-10H2,1H3,(H,15,16)
• InChIKey: BTXCNDLPGFNPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(2-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)amine
• IUPAC Traditional name: ethyl[(2-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)amine
• Synonyms: N-(2-fluorobenzyl)-N-(1H-imidazol-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.202556
• LogD (pH = 7.4): 2.051144
• Log P: 2.093322
• Molar Refractivity: 66.4601 cm^3
• Polarizability: 25.273062 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.25
• LOG S: -1.81
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5