methyl({[2-(trifluoromethyl)pyridin-4-yl]methyl})amine

• ChemBase编号: 814836
• 分子式: C8H9F3N2
• 平均质量: 190.1656696
• 单一同位素质量: 190.07178296
• SMILES: C(NC)c1cc(ncc1)C(F)(F)F
• Canonical SMILES: CNCc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c1-12-5-6-2-3-13-7(4-6)8(9,10)11/h2-4,12H,5H2,1H3
• InChIKey: MMRPRAIHDBXPHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 165558-80-5

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5205185
• LogD (pH = 7.4): -0.16391356
• Log P: 1.577621
• 摩尔折射率: 42.7508 cm^3
• 极化性: 15.79511 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%