tert-butyl 3-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

• ChemBase编号: 806793
• 分子式: C11H19F3N2O2
• 平均质量: 268.2759696
• 单一同位素质量: 268.13986252
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)CC(F)(F)F
• Canonical SMILES: O=C(N1CCNC(C1)CC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-5-4-15-8(7-16)6-11(12,13)14/h8,15H,4-7H2,1-3H3
• InChIKey: PSLJSEJEYXGIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
• 别名: 3-(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): 0.14055572
• LogD (pH = 7.4): 1.3954271
• Log P: 1.5025492
• 摩尔折射率: 60.016 cm^3
• 极化性: 23.115452 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%