1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 803050
• 分子式: C9H8F3NO2
• 平均质量: 219.1605296
• 单一同位素质量: 219.05071316
• SMILES: C(=O)(C)c1c(ncc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1ncc(cc1C(=O)C)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-5(14)7-3-6(9(10,11)12)4-13-8(7)15-2/h3-4H,1-2H3
• InChIKey: LHFULBDACFZZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethanone
• 别名: 1-(2-METHOXY-5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHANONE

理论计算性质

• Acid pKa: 14.941381
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6278485
• LogD (pH = 7.4): 1.6278555
• Log P: 1.6278557
• 摩尔折射率: 47.0543 cm^3
• 极化性: 17.037382 Å^3
• 极化表面积: 39.19 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%