[2-(trifluoromethyl)quinolin-5-yl]methanamine

• ChemBase编号: 801743
• 分子式: C11H9F3N2
• 平均质量: 226.1977696
• 单一同位素质量: 226.07178296
• SMILES: NCc1c2c(ccc1)nc(cc2)C(F)(F)F
• Canonical SMILES: NCc1cccc2c1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c12-11(13,14)10-5-4-8-7(6-15)2-1-3-9(8)16-10/h1-5H,6,15H2
• InChIKey: KOVQFXKJGOAELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(trifluoromethyl)quinolin-5-yl]methanamine
• IUPAC传统名: [2-(trifluoromethyl)quinolin-5-yl]methanamine
• 别名: [2-(TRIFLUOROMETHYL)QUINOLIN-5-YL]METHYLAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48059902
• LogD (pH = 7.4): 0.33664298
• Log P: 2.5203676
• 摩尔折射率: 54.0544 cm^3
• 极化性: 21.269724 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%