2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 97885
• 分子式: C9H11F6NO2
• 平均质量: 279.1795592
• 单一同位素质量: 279.06939792
• SMILES: N1(CCCC(C1)C(C(F)(F)F)O)C(=O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCCN(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H11F6NO2/c10-8(11,12)6(17)5-2-1-3-16(4-5)7(18)9(13,14)15/h5-6,17H,1-4H2
• InChIKey: CSDAQHDCIVLBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
• 别名: 1-[3-(1-Hydroxy-2,2,2-trifluoroethyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one; 3-(1-Hydroxy-2,2,2-trifluoroethyl)-1-(trifluoroacetyl)piperidine

登记号

• PubChem SID: 162105005
• PubChem CID: 71300090

理论计算性质

• Acid pKa: 11.222922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.384472
• LogD (pH = 7.4): 1.3844076
• Log P: 1.3844728
• 摩尔折射率: 48.8333 cm^3
• 极化性: 17.922592 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant