2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide

• ChemBase编号: 236346
• 分子式: C13H14F4N2O
• 平均质量: 290.2566728
• 单一同位素质量: 290.10422596
• SMILES: C(C1C(NC(=O)c2cc(ncc2)F)CCCC1)(F)(F)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CCCCC1C(F)(F)F
• InChI: InChI=1S/C13H14F4N2O/c14-11-7-8(5-6-18-11)12(20)19-10-4-2-1-3-9(10)13(15,16)17/h5-7,9-10H,1-4H2,(H,19,20)
• InChIKey: WISIVHPSQMJVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide
• IUPAC传统名: 2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide
• 别名: 2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide

登记号

• MDL号: MFCD22369814
• PubChem SID: 164292256
• PubChem CID: 61294198

理论计算性质

• Acid pKa: 13.641874
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6485915
• LogD (pH = 7.4): 2.6485925
• Log P: 2.6485927
• 摩尔折射率: 65.374 cm^3
• 极化性: 23.629036 Å^3
• 极化表面积: 41.99 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

• 疏水性(logP): 2.504

产品相关信息

• 纯度: 95%