2-(heptafluorobutanamido)benzoic acid

• ChemBase编号: 95499
• 分子式: C11H6F7NO3
• 平均质量: 333.1590624
• 单一同位素质量: 333.0235906
• SMILES: N(c1c(cccc1)C(=O)O)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H6F7NO3/c12-9(13,10(14,15)11(16,17)18)8(22)19-6-4-2-1-3-5(6)7(20)21/h1-4H,(H,19,22)(H,20,21)
• InChIKey: JEZNKLYJYJESLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(heptafluorobutanamido)benzoic acid
• IUPAC传统名: 2-(heptafluorobutanamido)benzoic acid
• 别名: 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzoic acid

登记号

• MDL号: MFCD00408616
• PubChem SID: 162082148
• PubChem CID: 1920027

理论计算性质

• Acid pKa: 3.54582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.10457
• LogD (pH = 7.4): 0.6909202
• Log P: 4.052153
• 摩尔折射率: 58.5234 cm^3
• 极化性: 20.712692 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true