{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 357983
• 分子式: C14H15F4N3
• 平均质量: 301.2826128
• 单一同位素质量: 301.12021038
• SMILES: n1c([nH]cc1C)CN(Cc1c(cc(C(F)(F)F)cc1)F)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C14H15F4N3/c1-9-6-19-13(20-9)8-21(2)7-10-3-4-11(5-12(10)15)14(16,17)18/h3-6H,7-8H2,1-2H3,(H,19,20)
• InChIKey: PWNNQSLPVVYHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-fluoro-4-(trifluoromethyl)phenyl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-fluoro-4-(trifluoromethyl)phenyl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.967761
• LogD (pH = 7.4): 2.7189415
• Log P: 2.7457328
• 摩尔折射率: 72.2767 cm^3
• 极化性: 26.371632 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.63
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5