2,2,2-trifluoroethyl 2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 274402
• 分子式: C12H19F3N2O3
• 平均质量: 296.2860696
• 单一同位素质量: 296.13477714
• SMILES: N1(C(=O)OCC(F)(F)F)C(CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1CN1CCOCC1)OCC(F)(F)F
• InChI: InChI=1S/C12H19F3N2O3/c13-12(14,15)9-20-11(18)17-3-1-2-10(17)8-16-4-6-19-7-5-16/h10H,1-9H2
• InChIKey: IGPXMAMQNIOXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxylate
• 别名: 2,2,2-trifluoroethyl 2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD18838802
• PubChem SID: 164330312
• PubChem CID: 54593150

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08797808
• LogD (pH = 7.4): 1.1874863
• Log P: 1.2571598
• 摩尔折射率: 65.6378 cm^3
• 极化性: 25.008839 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.95

产品相关信息

• 纯度: 95%