2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate

• ChemBase编号: 252166
• 分子式: C8H13F3N2O2
• 平均质量: 226.1962296
• 单一同位素质量: 226.09291233
• SMILES: C(=O)(N1CCN(CC1)C)OCC(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H13F3N2O2/c1-12-2-4-13(5-3-12)7(14)15-6-8(9,10)11/h2-6H2,1H3
• InChIKey: KJBZJNMUCIMURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate
• 别名: 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate

登记号

• MDL号: MFCD08246130
• PubChem SID: 164308076
• PubChem CID: 9207799

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.56301963
• LogD (pH = 7.4): 0.7222574
• Log P: 0.8385708
• 摩尔折射率: 47.3831 cm^3
• 极化性: 17.746363 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.191

产品相关信息

• 纯度: 95%