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

• ChemBase编号: 95389
• 分子式: C12H14ClF2NO
• 平均质量: 261.6954664
• 单一同位素质量: 261.07319819
• SMILES: N(C(=O)C(CCl)(C)C)Cc1c(cc(cc1)F)F
• Canonical SMILES: ClCC(C(=O)NCc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C12H14ClF2NO/c1-12(2,7-13)11(17)16-6-8-3-4-9(14)5-10(8)15/h3-5H,6-7H2,1-2H3,(H,16,17)
• InChIKey: SPMBDIQWBZYDKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00108265
• PubChem SID: 162082038
• PubChem CID: 2779689

理论计算性质

• Acid pKa: 12.397839
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0766218
• LogD (pH = 7.4): 3.076618
• Log P: 3.0766218
• 摩尔折射率: 62.9361 cm^3
• 极化性: 23.866499 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