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

• ChemBase编号: 97891
• 分子式: C8H9F6NO2
• 平均质量: 265.1529792
• 单一同位素质量: 265.05374785
• SMILES: N1(CCC(C1)C(O)C(F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCN(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H9F6NO2/c9-7(10,11)5(16)4-1-2-15(3-4)6(17)8(12,13)14/h4-5,16H,1-3H2
• InChIKey: GXPYFBLNFHVSOK-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)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]ethanone
• 别名: 1-[3-(1-Hydroxy-2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethan-1-one; 3-(1-Hydroxy-2,2,2-trifluoroethyl)-1-(trifluoroacetyl)pyrrolidine

登记号

• PubChem SID: 162105066
• PubChem CID: 49760529

理论计算性质

• Acid pKa: 11.220708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9399033
• LogD (pH = 7.4): 0.9398386
• Log P: 0.93990415
• 摩尔折射率: 44.2323 cm^3
• 极化性: 16.208506 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