2,2,2-trifluoroethyl N-(3-acetamidophenyl)carbamate

• ChemBase编号: 281089
• 分子式: C11H11F3N2O3
• 平均质量: 276.2118496
• 单一同位素质量: 276.07217688
• SMILES: C(COC(=O)Nc1cc(NC(=O)C)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c1-7(17)15-8-3-2-4-9(5-8)16-10(18)19-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,17)(H,16,18)
• InChIKey: NPSFBPGXIVHEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(3-acetamidophenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(3-acetamidophenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 3-(acetylamino)phenylcarbamate

登记号

• MDL号: MFCD11099836
• PubChem SID: 180666620
• PubChem CID: 39871501

理论计算性质

• Acid pKa: 12.868409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.023054
• LogD (pH = 7.4): 2.0230525
• Log P: 2.023054
• 摩尔折射率: 62.8577 cm^3
• 极化性: 22.175291 Å^3
• 极化表面积: 67.43 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): 1.423

产品相关信息

• 纯度: 95%