2-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 95282
• 分子式: C17H14Cl2F3NO2
• 平均质量: 392.1997696
• 单一同位素质量: 391.03536871
• SMILES: N(c1cc(ccc1Oc1cc(c(c(c1)C)Cl)C)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F
• InChI: InChI=1S/C17H14Cl2F3NO2/c1-9-5-12(6-10(2)16(9)19)25-14-4-3-11(17(20,21)22)7-13(14)23-15(24)8-18/h3-7H,8H2,1-2H3,(H,23,24)
• InChIKey: IMJHCQSRDFGBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]acetamide
• 别名: N1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-2-chloroacetamide

登记号

• MDL号: MFCD00097885
• PubChem SID: 162081932
• PubChem CID: 2779496

理论计算性质

• Acid pKa: 11.765876
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.757323
• LogD (pH = 7.4): 5.757305
• Log P: 5.7573233
• 摩尔折射率: 92.7759 cm^3
• 极化性: 33.977997 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false