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

• ChemBase编号: 439530
• 分子式: C15H17F4N3
• 平均质量: 315.3091928
• 单一同位素质量: 315.13586044
• SMILES: C(c1cc(c(CN(CCn2c(ncc2)C)C)cc1)F)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1F)C(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C15H17F4N3/c1-11-20-5-6-22(11)8-7-21(2)10-12-3-4-13(9-14(12)16)15(17,18)19/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: POOVJTCJJWZNMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.63

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35507432
• LogD (pH = 7.4): 2.4540339
• Log P: 2.9651847
• 摩尔折射率: 77.172 cm^3
• 极化性: 28.108969 Å^3
• 极化表面积: 21.06 Å^2