N-[4-bromo-2-(trifluoromethyl)phenyl]-4-chlorobutanamide

• ChemBase编号: 95279
• 分子式: C11H10BrClF3NO
• 平均质量: 344.5554096
• 单一同位素质量: 342.95863829
• SMILES: N(c1ccc(cc1C(F)(F)F)Br)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C11H10BrClF3NO/c12-7-3-4-9(8(6-7)11(14,15)16)17-10(18)2-1-5-13/h3-4,6H,1-2,5H2,(H,17,18)
• InChIKey: SWLMNORTQHPCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-bromo-2-(trifluoromethyl)phenyl]-4-chlorobutanamide
• IUPAC传统名: N-[4-bromo-2-(trifluoromethyl)phenyl]-4-chlorobutanamide
• 别名: N1-[4-bromo-2-(trifluoromethyl)phenyl]-4-chlorobutanamide

登记号

• MDL号: MFCD00116187
• PubChem SID: 162081929
• PubChem CID: 2779490

理论计算性质

• Acid pKa: 12.810058
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.920575
• LogD (pH = 7.4): 3.9205735
• Log P: 3.9205751
• 摩尔折射率: 68.7251 cm^3
• 极化性: 25.07665 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true