tert-butyl N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate

• ChemBase编号: 796806
• 分子式: C12H13F4NO2
• 平均质量: 279.2307328
• 单一同位素质量: 279.08824154
• SMILES: N(C(=O)OC(C)(C)C)c1cc(c(cc1)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C12H13F4NO2/c1-11(2,3)19-10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)
• InChIKey: MCADTPSZYQWCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
• IUPAC传统名: tert-butyl N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
• 别名: tert-Butyl (4-fluoro-3-(trifluoroMethyl)phenyl)carbaMate

登记号

• CAS号: 1072945-57-3

理论计算性质

• Acid pKa: 13.040095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9047573
• LogD (pH = 7.4): 3.9047565
• Log P: 3.9047575
• 摩尔折射率: 62.5403 cm^3
• 极化性: 22.462664 Å^3
• 极化表面积: 38.33 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%