2-bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

• ChemBase编号: 72385
• 分子式: C11H7BrF7NO
• 平均质量: 382.0722024
• 单一同位素质量: 380.95992339
• SMILES: c1(c(c(c(c(c1F)F)NC(=O)C(Br)CC)F)F)C(F)(F)F
• Canonical SMILES: CCC(C(=O)Nc1c(F)c(F)c(c(c1F)F)C(F)(F)F)Br
• InChI: InChI=1S/C11H7BrF7NO/c1-2-3(12)10(21)20-9-7(15)5(13)4(11(17,18)19)6(14)8(9)16/h3H,2H2,1H3,(H,20,21)
• InChIKey: IYOZHYHUFADSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
• IUPAC传统名: 2-bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
• 别名: 2-Bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

登记号

• PubChem SID: 162104288
• PubChem CID: 71300030

理论计算性质

• Acid pKa: 10.056119
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.4737267
• LogD (pH = 7.4): 4.4728284
• Log P: 4.473738
• 摩尔折射率: 64.5149 cm^3
• 极化性: 22.911644 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

分子性质

安全信息

• 保存注意事项: IRRITANT