2,2,2-trifluoro-1-[2-(trifluoromethyl)pyridin-4-yl]ethan-1-one

• ChemBase编号: 813756
• 分子式: C8H3F6NO
• 平均质量: 243.1059392
• 单一同位素质量: 243.01188304
• SMILES: C(=O)(C(F)(F)F)c1cc(ncc1)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO/c9-7(10,11)5-3-4(1-2-15-5)6(16)8(12,13)14/h1-3H
• InChIKey: OZRRUDFKGXQRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-[2-(trifluoromethyl)pyridin-4-yl]ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-[2-(trifluoromethyl)pyridin-4-yl]ethanone
• 别名: 2,2,2-trifluoro-1-(2-(trifluoromethyl)pyridin-4-yl)ethanone

登记号

• CAS号: 1060816-51-4

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7092483
• LogD (pH = 7.4): 2.7092483
• Log P: 2.7092483
• 摩尔折射率: 40.9158 cm^3
• 极化性: 14.482513 Å^3
• 极化表面积: 29.96 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%