N-[1-(pyridin-2-yl)ethylidene]-2-(trifluoromethyl)aniline

• ChemBase编号: 95859
• 分子式: C14H11F3N2
• 平均质量: 264.2457496
• 单一同位素质量: 264.08743302
• SMILES: N(=C(\c1ncccc1)/C)/c1ccccc1C(F)(F)F
• Canonical SMILES: C/C(=N\c1ccccc1C(F)(F)F)/c1ccccn1
• InChI: InChI=1S/C14H11F3N2/c1-10(12-7-4-5-9-18-12)19-13-8-3-2-6-11(13)14(15,16)17/h2-9H,1H3
• InChIKey: PFQDYOQNGKUCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-yl)ethylidene]-2-(trifluoromethyl)aniline
• IUPAC传统名: N-[1-(pyridin-2-yl)ethylidene]-2-(trifluoromethyl)aniline
• 别名: N-(1-pyridin-2-ylethylidene)-2-(trifluoromethyl)aniline

登记号

• MDL号: MFCD01313929
• PubChem SID: 162082508
• PubChem CID: 2780532

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.737053
• LogD (pH = 7.4): 3.7386577
• Log P: 3.7386782
• 摩尔折射率: 68.6512 cm^3
• 极化性: 24.416952 Å^3
• 极化表面积: 25.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true