2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde

• ChemBase编号: 44358
• 分子式: C10H11F3N2OS
• 平均质量: 264.2673496
• 单一同位素质量: 264.05441864
• SMILES: C1C(CCN(C1)c1sc(cn1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cnc(s1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2OS/c11-10(12,13)7-1-3-15(4-2-7)9-14-5-8(6-16)17-9/h5-7H,1-4H2
• InChIKey: DGADTZIGHLQBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
• IUPAC传统名: 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
• 别名: 2-[4-(Trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxaldehyde; 2-[4-(Trifluoromethyl)piperidino]-1,3-thiazole-5-carbaldehyde

登记号

• MDL号: MFCD09864683
• PubChem SID: 162049121
• PubChem CID: 42544138

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.683895
• LogD (pH = 7.4): 2.683953
• Log P: 2.6839538
• 摩尔折射率: 59.0849 cm^3
• 极化性: 21.03275 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 42 - 45 °C; 42-45°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%