4-fluoro-2-(trifluoromethyl)benzohydrazide

• ChemBase编号: 94470
• 分子式: C8H6F4N2O
• 平均质量: 222.1396528
• 单一同位素质量: 222.0416257
• SMILES: O=C(c1c(cc(cc1)F)C(F)(F)F)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H6F4N2O/c9-4-1-2-5(7(15)14-13)6(3-4)8(10,11)12/h1-3H,13H2,(H,14,15)
• InChIKey: VUPHSCQIGGYDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-(trifluoromethyl)benzohydrazide
• IUPAC传统名: 4-fluoro-2-(trifluoromethyl)benzohydrazide
• 别名: 4-Fluoro-2-(trifluoromethyl)benzohydrazide

登记号

• MDL号: MFCD08458026
• PubChem SID: 162081124
• PubChem CID: 26985131

理论计算性质

• Acid pKa: 13.386359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5471992
• LogD (pH = 7.4): 1.5479509
• Log P: 1.5479609
• 摩尔折射率: 45.8106 cm^3
• 极化性: 15.810773 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true