4-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}aniline

• ChemBase编号: 41771
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: c1c(ccc(c1)N1CCN(CC1)C(=O)c1ccc(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)14-3-7-16(8-4-14)23-9-11-24(12-10-23)17(25)13-1-5-15(22)6-2-13/h1-8H,9-12,22H2
• InChIKey: CEDMZPJUWJVNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}aniline
• IUPAC传统名: 4-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}aniline
• 别名: (4-Aminophenyl){4-[4-(trifluoromethyl)phenyl]-piperazino}methanone; (4-Aminophenyl){4-[4-(trifluoromethyl)phenyl]piperazino}methanone

登记号

• MDL号: MFCD06659566
• PubChem SID: 162046534
• PubChem CID: 2783219

理论计算性质

• LogD (pH = 7.4): 3.0583498
• Log P: 3.0584006
• 摩尔折射率: 92.1525 cm^3
• 极化性: 32.72213 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.05438

分子性质

理化性质

• 熔点: 151 °C; 151°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%