5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 258345
• 分子式: C11H9F3N2O2
• 平均质量: 258.1965696
• 单一同位素质量: 258.0616122
• SMILES: N1C(=O)C(NC1=O)(c1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-10(8(17)15-9(18)16-10)6-3-2-4-7(5-6)11(12,13)14/h2-5H,1H3,(H2,15,16,17,18)
• InChIKey: MYYXBLVXQKFVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

登记号

• MDL号: MFCD09739055
• PubChem SID: 164314255
• PubChem CID: 16792256

理论计算性质

• Acid pKa: 8.827105
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7966212
• LogD (pH = 7.4): 1.7810614
• Log P: 1.7968233
• 摩尔折射率: 56.091 cm^3
• 极化性: 20.708744 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: 219 - 221°C
• 疏水性(logP): 1.929

产品相关信息

• 纯度: 95%