2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate

• ChemBase编号: 264763
• 分子式: C10H9F3N2O3
• 平均质量: 262.1852696
• 单一同位素质量: 262.05652682
• SMILES: C(COC(=O)Nc1ccc(C(=O)N)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O3/c11-10(12,13)5-18-9(17)15-7-3-1-6(2-4-7)8(14)16/h1-4H,5H2,(H2,14,16)(H,15,17)
• InChIKey: HKMWLESQXAPVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate

登记号

• MDL号: MFCD11099855
• PubChem SID: 164320673
• PubChem CID: 39871535

理论计算性质

• Acid pKa: 12.727431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6359837
• LogD (pH = 7.4): 1.635982
• Log P: 1.6359838
• 摩尔折射率: 57.0731 cm^3
• 极化性: 20.213081 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): 1.157

产品相关信息

• 纯度: 95%