(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase编号: 804619
• 分子式: C8H9F3N2
• 平均质量: 190.1656696
• 单一同位素质量: 190.07178296
• SMILES: N[C@@H](C)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: C[C@@H](c1ccc(nc1)C(F)(F)F)N
• InChI: InChI=1S/C8H9F3N2/c1-5(12)6-2-3-7(13-4-6)8(9,10)11/h2-5H,12H2,1H3/t5-/m0/s1
• InChIKey: HBSGXPCKIDZNIF-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC传统名: (1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethanamine
• 别名: (1S)-1-[6-(TRIFLUOROMETHYL)(3-PYRIDYL)]ETHYLAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.408699
• LogD (pH = 7.4): -0.35025516
• Log P: 1.5616157
• 摩尔折射率: 42.395 cm^3
• 极化性: 15.795003 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%