3-[2-(trifluoromethoxy)phenyl]piperazin-2-one

• ChemBase编号: 808289
• 分子式: C11H11F3N2O2
• 平均质量: 260.2124496
• 单一同位素质量: 260.07726226
• SMILES: C1(=O)C(NCCN1)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=C1NCCNC1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2/c12-11(13,14)18-8-4-2-1-3-7(8)9-10(17)16-6-5-15-9/h1-4,9,15H,5-6H2,(H,16,17)
• InChIKey: YYLGISGRPTUECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(trifluoromethoxy)phenyl]piperazin-2-one
• IUPAC传统名: 3-[2-(trifluoromethoxy)phenyl]piperazin-2-one
• 别名: 3-(2-TRIFLUOROMETHOXY-PHENYL)-PIPERAZIN-2-ONE

理论计算性质

• Acid pKa: 11.972879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4145328
• LogD (pH = 7.4): 1.886508
• Log P: 1.8978543
• 摩尔折射率: 52.9561 cm^3
• 极化性: 21.643223 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%