2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 234317
• 分子式: C10H8ClF3N2O2
• 平均质量: 280.6309296
• 单一同位素质量: 280.02263985
• SMILES: c1(c(c(ccc1NC(=O)CNC(=O)CCl)F)F)F
• Canonical SMILES: Fc1c(NC(=O)CNC(=O)CCl)ccc(c1F)F
• InChI: InChI=1S/C10H8ClF3N2O2/c11-3-7(17)15-4-8(18)16-6-2-1-5(12)9(13)10(6)14/h1-2H,3-4H2,(H,15,17)(H,16,18)
• InChIKey: CFYTVQHDJRAHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}acetamide
• 别名: 2-chloro-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}acetamide

登记号

• MDL号: MFCD05267735
• PubChem SID: 164290227
• PubChem CID: 2098025

理论计算性质

• Acid pKa: 8.008403
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0699311
• LogD (pH = 7.4): 0.987499
• Log P: 1.0711225
• 摩尔折射率: 59.1269 cm^3
• 极化性: 21.471596 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160 - 162°C
• 疏水性(logP): 0.892

产品相关信息

• 纯度: 95%