tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

• ChemBase编号: 63697
• 分子式: C12H20F3NO3
• 平均质量: 283.2873096
• 单一同位素质量: 283.13952817
• SMILES: C1CN(C(=O)OC(C)(C)C)CCC1C(O)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)C(C(F)(F)F)O)OC(C)(C)C
• InChI: InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-8(5-7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3
• InChIKey: HARLHGMSRKJSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate; tert-Butyl 4-(1-hydroxy-2,2,2-trifluoroethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(1-hydroxy-2,2,2-trifluoroethyl)piperidine; 4-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine, N-BOC protected

登记号

• CAS号: 184042-83-9
• MDL号: MFCD11501657
• PubChem SID: 162029436
• PubChem CID: 49759209

理论计算性质

• Acid pKa: 11.259341
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8838375
• LogD (pH = 7.4): 1.8837782
• Log P: 1.8838382
• 摩尔折射率: 63.3511 cm^3
• 极化性: 24.111412 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%