2-chloro-N-methyl-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)acetamide

• ChemBase编号: 243797
• 分子式: C12H12ClF3N2O2
• 平均质量: 308.6840896
• 单一同位素质量: 308.05393997
• SMILES: C(c1c(NC(=O)CN(C(=O)CCl)C)cccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C12H12ClF3N2O2/c1-18(11(20)6-13)7-10(19)17-9-5-3-2-4-8(9)12(14,15)16/h2-5H,6-7H2,1H3,(H,17,19)
• InChIKey: QOZAAOJVMDJPTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05266748
• PubChem SID: 164299707
• PubChem CID: 2095781

理论计算性质

• Acid pKa: 12.292837
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7445413
• LogD (pH = 7.4): 1.744536
• Log P: 1.7445413
• 摩尔折射率: 69.3481 cm^3
• 极化性: 25.130922 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: 123 - 125°C
• 疏水性(logP): 1.137

产品相关信息

• 纯度: 95%