5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione

• ChemBase编号: 267929
• 分子式: C10H7F3N2O2
• 平均质量: 244.1699896
• 单一同位素质量: 244.04596213
• SMILES: C1(C(=O)NC(=O)N1)(C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(C1(NC(=O)NC1=O)c1ccccc1)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c11-10(12,13)9(6-4-2-1-3-5-6)7(16)14-8(17)15-9/h1-5H,(H2,14,15,16,17)
• InChIKey: QQEXOAWOBWITDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01722796
• PubChem SID: 164323839
• PubChem CID: 120800

理论计算性质

• Acid pKa: 7.1571984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5079131
• LogD (pH = 7.4): 1.0866575
• Log P: 1.517263
• 摩尔折射率: 50.8188 cm^3
• 极化性: 18.936777 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 240 - 242°C
• 疏水性(logP): 2.32

产品相关信息

• 纯度: 95%