2-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)aniline

• ChemBase编号: 258939
• 分子式: C13H11F3N2S
• 平均质量: 284.3000496
• 单一同位素质量: 284.05950402
• SMILES: C(c1cnc(SCc2c(N)cccc2)cc1)(F)(F)F
• Canonical SMILES: Nc1ccccc1CSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2S/c14-13(15,16)10-5-6-12(18-7-10)19-8-9-3-1-2-4-11(9)17/h1-7H,8,17H2
• InChIKey: ATCIZZXPKPDOOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11857896
• PubChem SID: 164314849
• PubChem CID: 28402277

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.645616
• LogD (pH = 7.4): 3.6478374
• Log P: 3.6478658
• 摩尔折射率: 72.3094 cm^3
• 极化性: 26.093363 Å^3
• 极化表面积: 38.91 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

• 熔点: 74 - 76°C
• 疏水性(logP): 3.115

产品相关信息

• 纯度: 95%