1-{[3-(trifluoromethoxy)phenyl]methyl}imidazolidin-2-one

• ChemBase编号: 649341
• 分子式: C11H11F3N2O2
• 平均质量: 260.2124496
• 单一同位素质量: 260.07726226
• SMILES: C1(=O)N(Cc2cc(OC(F)(F)F)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2/c12-11(13,14)18-9-3-1-2-8(6-9)7-16-5-4-15-10(16)17/h1-3,6H,4-5,7H2,(H,15,17)
• InChIKey: DRTXVNDTEUURBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(trifluoromethoxy)phenyl]methyl}imidazolidin-2-one
• IUPAC传统名: 1-{[3-(trifluoromethoxy)phenyl]methyl}imidazolidin-2-one
• 别名: 1-[3-(trifluoromethoxy)benzyl]imidazolidin-2-one

理论计算性质

Provided by Chembridge

• LOG S: -3.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.36

JChem

• 摩尔折射率: 53.5466 cm^3
• 极化性: 21.300194 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.886025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.291254
• LogD (pH = 7.4): 2.2912416
• Log P: 2.291254