2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate

• ChemBase编号: 264764
• 分子式: C10H8ClF3N2O3
• 平均质量: 296.6303296
• 单一同位素质量: 296.01755447
• SMILES: c1(c(cc(NC(=O)OCC(F)(F)F)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C10H8ClF3N2O3/c11-7-3-5(1-2-6(7)8(15)17)16-9(18)19-4-10(12,13)14/h1-3H,4H2,(H2,15,17)(H,16,18)
• InChIKey: XRPPSSMKBWADFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate

登记号

• MDL号: MFCD20441508
• PubChem SID: 164320674
• PubChem CID: 54592541

理论计算性质

• Acid pKa: 12.4751005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2400284
• LogD (pH = 7.4): 2.240027
• Log P: 2.2400286
• 摩尔折射率: 61.8779 cm^3
• 极化性: 22.235016 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

• 熔点: 178 - 180°C
• 疏水性(logP): 1.164

产品相关信息

• 纯度: 95%