[(2,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine

• ChemBase编号: 270751
• 分子式: C14H14F2N2
• 平均质量: 248.2711664
• 单一同位素质量: 248.1125049
• SMILES: c1(c(cc(cc1)F)F)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1ccc(cc1F)F)c1cccnc1
• InChI: InChI=1S/C14H14F2N2/c1-2-18-14(10-4-3-7-17-9-10)12-6-5-11(15)8-13(12)16/h3-9,14,18H,2H2,1H3
• InChIKey: JXEMYXOELWAHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine
• IUPAC传统名: [(2,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine
• 别名: [(2,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine

登记号

• MDL号: MFCD12419979
• PubChem SID: 164326661
• PubChem CID: 43491021

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42257342
• LogD (pH = 7.4): 2.14491
• Log P: 2.7403743
• 摩尔折射率: 66.6133 cm^3
• 极化性: 25.382875 Å^3
• 极化表面积: 24.92 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): 2.176

产品相关信息

• 纯度: 95%