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

• ChemBase编号: 801592
• 分子式: C8H5F4NO
• 平均质量: 207.1250128
• 单一同位素质量: 207.03072667
• SMILES: C(=O)(C)c1c(ncc(c1)C(F)(F)F)F
• Canonical SMILES: CC(=O)c1cc(cnc1F)C(F)(F)F
• InChI: InChI=1S/C8H5F4NO/c1-4(14)6-2-5(8(10,11)12)3-13-7(6)9/h2-3H,1H3
• InChIKey: RUMDCASYYNAQBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 14.5996895
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.727702
• LogD (pH = 7.4): 1.727702
• Log P: 1.727702
• 摩尔折射率: 41.5087 cm^3
• 极化性: 14.40456 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%