3-chloro-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}-2,2-dimethylpropanamide

• ChemBase编号: 95382
• 分子式: C18H15Cl2F4NO2
• 平均质量: 424.2168128
• 单一同位素质量: 423.04159697
• SMILES: N(c1c(cc(cc1)Oc1cc(ccc1Cl)C(F)(F)F)F)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1ccc(cc1F)Oc1cc(ccc1Cl)C(F)(F)F)(C)C
• InChI: InChI=1S/C18H15Cl2F4NO2/c1-17(2,9-19)16(26)25-14-6-4-11(8-13(14)21)27-15-7-10(18(22,23)24)3-5-12(15)20/h3-8H,9H2,1-2H3,(H,25,26)
• InChIKey: UNQCGQWCQZJNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}-2,2-dimethylpropanamide
• IUPAC传统名: 3-chloro-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}-2,2-dimethylpropanamide
• 别名: N1-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-chloro-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00107761
• PubChem SID: 162082031
• PubChem CID: 2779677

理论计算性质

• Acid pKa: 11.940258
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.2091956
• LogD (pH = 7.4): 6.2091837
• Log P: 6.2091956
• 摩尔折射率: 96.6848 cm^3
• 极化性: 35.77778 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false