tert-butyl 3-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

• ChemBase编号: 805444
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-20-13(10-21)11-6-4-5-7-12(11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
• InChIKey: KAFAVBCMBMIRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• 别名: 3-(2-TRIFLUOROMETHYL-PHENYL)-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): 1.7442287
• LogD (pH = 7.4): 3.0807626
• Log P: 3.216475
• 摩尔折射率: 80.7004 cm^3
• 极化性: 30.686192 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%