ethyl[(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl]amine

• ChemBase编号: 270448
• 分子式: C15H17FN2
• 平均质量: 244.3072832
• 单一同位素质量: 244.13757677
• SMILES: c1(cc(c(cc1)F)C)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1ccc(c(c1)C)F)c1cccnc1
• InChI: InChI=1S/C15H17FN2/c1-3-18-15(13-5-4-8-17-10-13)12-6-7-14(16)11(2)9-12/h4-10,15,18H,3H2,1-2H3
• InChIKey: RMRANPOOGCOWOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12877800
• PubChem SID: 164326358
• PubChem CID: 50987973

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2519044
• LogD (pH = 7.4): 1.8990136
• Log P: 3.1110938
• 摩尔折射率: 71.4381 cm^3
• 极化性: 27.482807 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): 2.532

产品相关信息

• 纯度: 95%