(1S)-1-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase编号: 803896
• 分子式: C8H9F3N2
• 平均质量: 190.1656696
• 单一同位素质量: 190.07178296
• SMILES: N[C@@H](C)c1cncc(c1)C(F)(F)F
• Canonical SMILES: C[C@@H](c1cncc(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H9F3N2/c1-5(12)6-2-7(4-13-3-6)8(9,10)11/h2-5H,12H2,1H3/t5-/m0/s1
• InChIKey: FOSLZNWVZVYSMY-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC传统名: (1S)-1-[5-(trifluoromethyl)pyridin-3-yl]ethanamine
• 别名: (1S)-1-[5-(TRIFLUOROMETHYL)(3-PYRIDYL)]ETHYLAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7856843
• LogD (pH = 7.4): -0.6782557
• Log P: 1.1757653
• 摩尔折射率: 42.767 cm^3
• 极化性: 15.791833 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%