2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 97444
• 分子式: C8H5F3N2
• 平均质量: 186.1339096
• 单一同位素质量: 186.04048283
• SMILES: n1c(c(ccc1C(F)(F)F)C#N)C
• Canonical SMILES: N#Cc1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3
• InChIKey: MJTWLXULKGAFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 2-Methyl-6-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD01311987
• PubChem SID: 162084051
• PubChem CID: 2795908

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0067384
• LogD (pH = 7.4): 2.0067387
• Log P: 2.0067387
• 摩尔折射率: 39.8159 cm^3
• 极化性: 14.302634 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true