5-(3-fluoro-4-methylphenyl)imidazolidine-2,4-dione

• ChemBase编号: 238577
• 分子式: C10H9FN2O2
• 平均质量: 208.1890632
• 单一同位素质量: 208.06480576
• SMILES: N1C(=O)C(NC1=O)c1cc(c(cc1)C)F
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H9FN2O2/c1-5-2-3-6(4-7(5)11)8-9(14)13-10(15)12-8/h2-4,8H,1H3,(H2,12,13,14,15)
• InChIKey: RMLYWMPXXDZENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methylphenyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-fluoro-4-methylphenyl)imidazolidine-2,4-dione
• 别名: 5-(3-fluoro-4-methylphenyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD18854469
• PubChem SID: 164294487
• PubChem CID: 63644888

理论计算性质

• Acid pKa: 9.287863
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1422623
• LogD (pH = 7.4): 1.1368101
• Log P: 1.1423323
• 摩尔折射率: 50.6616 cm^3
• 极化性: 19.076141 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.169

产品相关信息

• 纯度: 95%