N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline

• ChemBase编号: 275124
• 分子式: C13H11F3N2O
• 平均质量: 268.2344496
• 单一同位素质量: 268.08234764
• SMILES: C(c1cnc(Oc2ccc(NC)cc2)cc1)(F)(F)F
• Canonical SMILES: CNc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O/c1-17-10-3-5-11(6-4-10)19-12-7-2-9(8-18-12)13(14,15)16/h2-8,17H,1H3
• InChIKey: AMPKCSDOQIIDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC传统名: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• 别名: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline

登记号

• MDL号: MFCD12857283
• PubChem SID: 164331034
• PubChem CID: 54593529

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0776482
• LogD (pH = 7.4): 3.1991518
• Log P: 3.2009447
• 摩尔折射率: 66.6229 cm^3
• 极化性: 23.831898 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.272

产品相关信息

• 纯度: 95%