tert-butyl (2R)-2-(trifluoromethyl)piperazine-1-carboxylate

• ChemBase编号: 806041
• 分子式: C10H17F3N2O2
• 平均质量: 254.2493896
• 单一同位素质量: 254.12421245
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC[C@@H]1C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-14-6-7(15)10(11,12)13/h7,14H,4-6H2,1-3H3/t7-/m1/s1
• InChIKey: ODGMABGNQLJFIX-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-(trifluoromethyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-(trifluoromethyl)piperazine-1-carboxylate
• 别名: (R)-2-TRIFLUOROMETHYL-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): 0.2844628
• LogD (pH = 7.4): 1.478514
• Log P: 1.5692495
• 摩尔折射率: 55.5642 cm^3
• 极化性: 21.319193 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%