1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase编号: 99018
• 分子式: C7HF9N2O
• 平均质量: 300.0812688
• 单一同位素质量: 299.99451664
• SMILES: n1c(cc(n1C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7HF9N2O/c8-5(9,10)2-1-3(6(11,12)13)18(17-2)4(19)7(14,15)16/h1H
• InChIKey: HZDXSZUXGKZNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2,2,2-trifluoroethanone
• 别名: 3,5-Bis(trifluoromethyl)-1-trifluoroacetylpyrazole

登记号

• MDL号: MFCD00156029
• PubChem SID: 162085320
• PubChem CID: 2773246

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.791116
• LogD (pH = 7.4): 2.791116
• Log P: 2.791116
• 摩尔折射率: 41.4788 cm^3
• 极化性: 14.532378 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant