5-[2-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 258167
• 分子式: C10H7F3N2O3
• 平均质量: 260.1693896
• 单一同位素质量: 260.04087675
• SMILES: N1C(=O)C(NC1=O)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c11-10(12,13)18-6-4-2-1-3-5(6)7-8(16)15-9(17)14-7/h1-4,7H,(H2,14,15,16,17)
• InChIKey: CZTRXHWGYJHPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[2-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
• 别名: 5-[2-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

登记号

• MDL号: MFCD09729812
• PubChem SID: 164314077
• PubChem CID: 16783110

理论计算性质

• Acid pKa: 8.623187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9169973
• LogD (pH = 7.4): 1.8923864
• Log P: 1.9173205
• 摩尔折射率: 48.4743 cm^3
• 极化性: 19.722603 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 156 - 158°C
• 疏水性(logP): 1.555

产品相关信息

• 纯度: 95%