2-chloro-N-(3-pentafluorophenoxyphenyl)benzamide

• ChemBase编号: 96271
• 分子式: C19H9ClF5NO2
• 平均质量: 413.725276
• 单一同位素质量: 413.02419731
• SMILES: N(c1cc(ccc1)Oc1c(c(c(c(c1F)F)F)F)F)C(=O)c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H9ClF5NO2/c20-12-7-2-1-6-11(12)19(27)26-9-4-3-5-10(8-9)28-18-16(24)14(22)13(21)15(23)17(18)25/h1-8H,(H,26,27)
• InChIKey: NHGDSPOQBWQQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(3-pentafluorophenoxyphenyl)benzamide
• IUPAC传统名: 2-chloro-N-(3-pentafluorophenoxyphenyl)benzamide
• 别名: N1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-chlorobenzamide

登记号

• MDL号: MFCD00226177
• PubChem SID: 162082920
• PubChem CID: 2781236

理论计算性质

• Acid pKa: 10.977081
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.882971
• LogD (pH = 7.4): 5.882863
• Log P: 5.8829722
• 摩尔折射率: 93.7191 cm^3
• 极化性: 33.91358 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false