3-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde

• ChemBase编号: 44356
• 分子式: C15H18F3NO
• 平均质量: 285.3047296
• 单一同位素质量: 285.13404886
• SMILES: C1(CCN(CC1)CCc1cccc(c1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)CCN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO/c16-15(17,18)14-5-8-19(9-6-14)7-4-12-2-1-3-13(10-12)11-20/h1-3,10-11,14H,4-9H2
• InChIKey: GLQWIAKPLYCPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde
• IUPAC传统名: 3-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde
• 别名: 3-{2-[4-(Trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde; 3-{2-[4-(Trifluoromethyl)piperidino]-ethyl}benzenecarbaldehyde; 3-{2-[4-(trifluoromethyl)piperidino]ethyl}benzenecarbaldehyde

登记号

• MDL号: MFCD09864684
• PubChem SID: 162049119
• PubChem CID: 42544137

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1550814
• LogD (pH = 7.4): 2.8586414
• Log P: 3.3304856
• 摩尔折射率: 73.4882 cm^3
• 极化性: 26.876045 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil

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%