2-chloro-N-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-methylacetamide

• ChemBase编号: 233306
• 分子式: C12H11Cl2F3N2O2
• 平均质量: 343.1291496
• 单一同位素质量: 342.01496762
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CN(C(=O)CCl)C)Cl
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C12H11Cl2F3N2O2/c1-19(11(21)5-13)6-10(20)18-7-2-3-9(14)8(4-7)12(15,16)17/h2-4H,5-6H2,1H3,(H,18,20)
• InChIKey: FIDIZQUVJTYZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-methylacetamide
• IUPAC传统名: 2-chloro-N-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-methylacetamide
• 别名: 2-chloro-N-(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-2-oxoethyl)-N-methylacetamide

登记号

• MDL号: MFCD04638756
• PubChem SID: 164289216
• PubChem CID: 2414094

理论计算性质

• Acid pKa: 13.252879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.348586
• LogD (pH = 7.4): 2.3485854
• Log P: 2.348586
• 摩尔折射率: 74.1529 cm^3
• 极化性: 27.134058 Å^3
• 极化表面积: 49.41 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: 164 - 165°C
• 疏水性(logP): 3.19

产品相关信息

• 纯度: 95%