2-chloro-3,3,3-trifluoro-1-(piperidin-1-yl)propan-1-one

• ChemBase编号: 96283
• 分子式: C8H11ClF3NO
• 平均质量: 229.6272496
• 单一同位素质量: 229.04812632
• SMILES: N1(C(=O)C(C(F)(F)F)Cl)CCCCC1
• Canonical SMILES: ClC(C(F)(F)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2
• InChIKey: NWQXWYSHSAXLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3,3,3-trifluoro-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-chloro-3,3,3-trifluoro-1-(piperidin-1-yl)propan-1-one
• 别名: 2-chloro-3,3,3-trifluoro-1-piperidino-1-propanone

登记号

• MDL号: MFCD00526206
• PubChem SID: 162082932
• PubChem CID: 2781253

理论计算性质

• Acid pKa: 7.9789877
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9703885
• LogD (pH = 7.4): 1.8703033
• Log P: 1.9718263
• 摩尔折射率: 46.3499 cm^3
• 极化性: 17.408644 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true