3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide

• ChemBase编号: 95387
• 分子式: C12H14Cl2FNO
• 平均质量: 278.1500632
• 单一同位素质量: 277.04364765
• SMILES: N(C(=O)C(CCl)(C)C)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: ClCC(C(=O)NCc1ccc(c(c1)Cl)F)(C)C
• InChI: InChI=1S/C12H14Cl2FNO/c1-12(2,7-13)11(17)16-6-8-3-4-10(15)9(14)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)
• InChIKey: QWIGZCVPUXJGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
• IUPAC传统名: 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
• 别名: N1-(3-chloro-4-fluorobenzyl)-3-chloro-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00108263
• PubChem SID: 162082036
• PubChem CID: 2779685

理论计算性质

• Acid pKa: 12.421626
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5379646
• LogD (pH = 7.4): 3.537961
• Log P: 3.5379646
• 摩尔折射率: 67.5245 cm^3
• 极化性: 26.057749 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true