1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methylimidazolidin-2-one

• ChemBase编号: 839280
• 分子式: C12H12F4N2O
• 平均质量: 276.2300928
• 单一同位素质量: 276.08857589
• SMILES: C1(=O)N(Cc2cc(C(F)(F)F)c(cc2)F)CCN1C
• Canonical SMILES: O=C1N(C)CCN1Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C12H12F4N2O/c1-17-4-5-18(11(17)19)7-8-2-3-10(13)9(6-8)12(14,15)16/h2-3,6H,4-5,7H2,1H3
• InChIKey: WFAWQJKCLJABMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methylimidazolidin-2-one
• IUPAC传统名: 1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methylimidazolidin-2-one
• 别名: 1-[4-fluoro-3-(trifluoromethyl)benzyl]-3-methylimidazolidin-2-one

理论计算性质

JChem

• 极化性: 22.177399 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.104369
• LogD (pH = 7.4): 2.104369
• Log P: 2.104369
• 摩尔折射率: 61.5631 cm^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.31