{5-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methanamine

• ChemBase编号: 796426
• 分子式: C13H11F3N2
• 平均质量: 252.2350496
• 单一同位素质量: 252.08743302
• SMILES: C(N)c1cncc(c1)c1c(cccc1)C(F)(F)F
• Canonical SMILES: NCc1cncc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H11F3N2/c14-13(15,16)12-4-2-1-3-11(12)10-5-9(6-17)7-18-8-10/h1-5,7-8H,6,17H2
• InChIKey: GDCCHQMVNPGMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methanamine
• IUPAC传统名: {5-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methanamine
• 别名: (5-(2-(TrifluoroMethyl)phenyl)pyridin-3-yl)MethanaMine

登记号

• CAS号: 1356110-96-7

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.52506894
• LogD (pH = 7.4): 0.7094569
• Log P: 2.4064157
• 摩尔折射率: 63.4844 cm^3
• 极化性: 24.668997 Å^3
• 极化表面积: 38.91 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%