2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline

• ChemBase编号: 267497
• 分子式: C16H18FN
• 平均质量: 243.3192232
• 单一同位素质量: 243.1423278
• SMILES: N(c1c(ccc(c1)C)F)C(c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)C(Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C16H18FN/c1-11-4-7-14(8-5-11)13(3)18-16-10-12(2)6-9-15(16)17/h4-10,13,18H,1-3H3
• InChIKey: SOFJRHWETABJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline
• IUPAC传统名: 2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline
• 别名: 2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline

登记号

• MDL号: MFCD11192242
• PubChem SID: 164323407
• PubChem CID: 43122805

理论计算性质

• Acid pKa: 15.736759
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.756258
• LogD (pH = 7.4): 4.7566123
• Log P: 4.7566166
• 摩尔折射率: 75.582 cm^3
• 极化性: 27.930248 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.841

产品相关信息

• 纯度: 95%