2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate

• ChemBase编号: 277050
• 分子式: C11H10F4N2O3
• 平均质量: 294.2023128
• 单一同位素质量: 294.06275507
• SMILES: c1(c(NC(=O)OCC(F)(F)F)cc(c(c1)F)C)C(=O)N
• Canonical SMILES: O=C(Nc1cc(C)c(cc1C(=O)N)F)OCC(F)(F)F
• InChI: InChI=1S/C11H10F4N2O3/c1-5-2-8(6(9(16)18)3-7(5)12)17-10(19)20-4-11(13,14)15/h2-3H,4H2,1H3,(H2,16,18)(H,17,19)
• InChIKey: CREGNTVIAWXPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate

登记号

• MDL号: MFCD19686299
• PubChem SID: 164332960
• PubChem CID: 54594467

理论计算性质

• Acid pKa: 12.31537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.292107
• LogD (pH = 7.4): 2.2921028
• Log P: 2.292107
• 摩尔折射率: 62.3307 cm^3
• 极化性: 21.842566 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.553

产品相关信息

• 纯度: 95%