tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate

• ChemBase编号: 814337
• 分子式: C11H19F3N2O2
• 平均质量: 268.2759696
• 单一同位素质量: 268.13986252
• SMILES: C1C(NC(CN1C(=O)OC(C)(C)C)C(F)(F)F)C
• Canonical SMILES: CC1CN(CC(N1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19F3N2O2/c1-7-5-16(9(17)18-10(2,3)4)6-8(15-7)11(12,13)14/h7-8,15H,5-6H2,1-4H3
• InChIKey: MZXZFSLOBSIRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate
• 别名: tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate

登记号

• CAS号: 1196146-28-7

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9846517
• LogD (pH = 7.4): 1.9858098
• Log P: 1.9858246
• 摩尔折射率: 59.983 cm^3
• 极化性: 23.115927 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%