methyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine

• ChemBase编号: 807313
• 分子式: C8H9F3N2
• 平均质量: 190.1656696
• 单一同位素质量: 190.07178296
• SMILES: C(NC)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: CNCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c1-12-4-6-2-3-7(13-5-6)8(9,10)11/h2-3,5,12H,4H2,1H3
• InChIKey: DNSJZPZEMZAKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• IUPAC传统名: methyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• 别名: N-METHYL-1-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHANAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5160595
• LogD (pH = 7.4): -0.14905563
• Log P: 1.577621
• 摩尔折射率: 42.7508 cm^3
• 极化性: 15.795342 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%