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

• ChemBase编号: 812726
• 分子式: C14H10F3NO
• 平均质量: 265.2305096
• 单一同位素质量: 265.07144861
• SMILES: C(=O)(Cc1ccncc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C14H10F3NO/c15-14(16,17)12-3-1-11(2-4-12)13(19)9-10-5-7-18-8-6-10/h1-8H,9H2
• InChIKey: CEWANWLDCMJIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-(pyridin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
• 别名: 2-PYRIDIN-4-YL-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHANONE

登记号

• CAS号: 125996-71-6

理论计算性质

• Acid pKa: 13.257418
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9117165
• LogD (pH = 7.4): 3.023683
• Log P: 3.0254092
• 摩尔折射率: 64.9995 cm^3
• 极化性: 23.81275 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%