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

• ChemBase编号: 808272
• 分子式: C11H11F3N2O
• 平均质量: 244.2130496
• 单一同位素质量: 244.08234764
• SMILES: C1(=O)C(NCCN1)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C1NCCNC1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)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: UNNPWQGMNWCJJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 12.112383
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.53768045
• LogD (pH = 7.4): 1.3152956
• Log P: 1.3445913
• 摩尔折射率: 55.8595 cm^3
• 极化性: 20.861979 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%