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

• ChemBase编号: 803059
• 分子式: C8H6F3NO
• 平均质量: 189.1345496
• 单一同位素质量: 189.04014848
• SMILES: C(=O)(C)c1cncc(c1)C(F)(F)F
• Canonical SMILES: CC(=O)c1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5(13)6-2-7(4-12-3-6)8(9,10)11/h2-4H,1H3
• InChIKey: ZMAQHLISOKTGJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 15.416917
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1902313
• LogD (pH = 7.4): 1.1910589
• Log P: 1.1910694
• 摩尔折射率: 40.2776 cm^3
• 极化性: 14.468962 Å^3
• 极化表面积: 29.96 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%