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

• ChemBase编号: 508480
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: c1(n(ccn1)C)CN(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H16F3N3/c1-19(10-13-18-7-8-20(13)2)9-11-5-3-4-6-12(11)14(15,16)17/h3-8H,9-10H2,1-2H3
• InChIKey: KEXAIKPYPDNDSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6207511
• LogD (pH = 7.4): 2.6245658
• Log P: 2.6953366
• 摩尔折射率: 72.3655 cm^3
• 极化性: 26.565094 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.51
• LOG S: -2.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5