tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate

• ChemBase编号: 248219
• 分子式: C14H17F2NO2
• 平均质量: 269.2870864
• 单一同位素质量: 269.12273523
• SMILES: C1(c2c(F)cccc2)(CN(C(=O)OC(C)(C)C)C1)F
• Canonical SMILES: O=C(N1CC(C1)(F)c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C14H17F2NO2/c1-13(2,3)19-12(18)17-8-14(16,9-17)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3
• InChIKey: SRLBUIWEWKPCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate
• 别名: tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate

登记号

• PubChem SID: 164304129
• PubChem CID: 71758414

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9704902
• LogD (pH = 7.4): 2.9704902
• Log P: 2.9704902
• 摩尔折射率: 66.7085 cm^3
• 极化性: 25.674627 Å^3
• 极化表面积: 29.54 Å^2

分子性质

理化性质

• 疏水性(logP): 4.094

产品相关信息

• 纯度: 95%