3-fluoro-N-(3-pentafluorophenoxyphenyl)benzamide

• ChemBase编号: 96227
• 分子式: C19H9F6NO2
• 平均质量: 397.2706792
• 单一同位素质量: 397.05374785
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cccc(c1)NC(=O)c1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H9F6NO2/c20-10-4-1-3-9(7-10)19(27)26-11-5-2-6-12(8-11)28-18-16(24)14(22)13(21)15(23)17(18)25/h1-8H,(H,26,27)
• InChIKey: DQRCGXICIILJMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00187646
• PubChem SID: 162082876
• PubChem CID: 2781172

理论计算性质

• Acid pKa: 11.205397
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.4216285
• LogD (pH = 7.4): 5.421565
• Log P: 5.4216294
• 摩尔折射率: 89.1307 cm^3
• 极化性: 31.772688 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