2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetamide

• ChemBase编号: 94744
• 分子式: C10H5F6NO2
• 平均质量: 285.1426192
• 单一同位素质量: 285.02244773
• SMILES: FC(c1cc(cc(c1)C(=O)C(=O)N)C(F)(F)F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C10H5F6NO2/c11-9(12,13)5-1-4(7(18)8(17)19)2-6(3-5)10(14,15)16/h1-3H,(H2,17,19)
• InChIKey: UNYQKKSXPJEHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetamide
• 别名: 3,5-Bis(trifluoromethyl)phenylglyoxyamide 98%

登记号

• MDL号: MFCD04972684
• PubChem SID: 162081398
• PubChem CID: 40427086

理论计算性质

• Acid pKa: 10.38251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.439247
• LogD (pH = 7.4): 2.4396448
• Log P: 2.439242
• 摩尔折射率: 52.0253 cm^3
• 极化性: 18.319742 Å^3
• 极化表面积: 60.16 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