tert-butyl (2S,5R)-2,5-bis(2,2,2-trifluoroethyl)piperazine-1-carboxylate

• ChemBase编号: 806085
• 分子式: C13H20F6N2O2
• 平均质量: 350.3005192
• 单一同位素质量: 350.14289721
• SMILES: [C@@H]1(CN[C@@H](CN1C(=O)OC(C)(C)C)CC(F)(F)F)CC(F)(F)F
• Canonical SMILES: O=C(N1C[C@H](NC[C@@H]1CC(F)(F)F)CC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C13H20F6N2O2/c1-11(2,3)23-10(22)21-7-8(4-12(14,15)16)20-6-9(21)5-13(17,18)19/h8-9,20H,4-7H2,1-3H3/t8-,9+/m1/s1
• InChIKey: TVGSLOLGQPGSLD-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S,5R)-2,5-bis(2,2,2-trifluoroethyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2S,5R)-2,5-bis(2,2,2-trifluoroethyl)piperazine-1-carboxylate
• 别名: (2S,5R)-2,5-BIS-(2,2,2-TRIFLUORO-ETHYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0082356
• LogD (pH = 7.4): 2.4115396
• Log P: 2.5757184
• 摩尔折射率: 69.5881 cm^3
• 极化性: 26.46227 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%