2-[2-(trifluoromethoxy)phenyl]pyridine-4-carbonitrile

• ChemBase编号: 421008
• 分子式: C13H7F3N2O
• 平均质量: 264.2026896
• 单一同位素质量: 264.05104751
• SMILES: C(Oc1c(c2nccc(C#N)c2)cccc1)(F)(F)F
• Canonical SMILES: N#Cc1ccnc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)19-12-4-2-1-3-10(12)11-7-9(8-17)5-6-18-11/h1-7H
• InChIKey: HOOBMWHFBYOFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethoxy)phenyl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[2-(trifluoromethoxy)phenyl]pyridine-4-carbonitrile
• 别名: 2-[2-(trifluoromethoxy)phenyl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0758567
• LogD (pH = 7.4): 4.0758567
• Log P: 4.0758567
• 摩尔折射率: 57.4572 cm^3
• 极化性: 23.926655 Å^3
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.9
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 2