[1-(3-fluoro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine

• ChemBase编号: 118038
• 分子式: C14H17FN2
• 平均质量: 232.2965832
• 单一同位素质量: 232.13757677
• SMILES: n1(c(cc(c1C)CN)C)c1cc(c(cc1)C)F
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C14H17FN2/c1-9-4-5-13(7-14(9)15)17-10(2)6-12(8-16)11(17)3/h4-7H,8,16H2,1-3H3
• InChIKey: NTEQAOGVUWNMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-fluoro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine
• IUPAC传统名: [1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
• 别名: {[1-(3-fluoro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}amine

登记号

• MDL号: MFCD16653355
• PubChem SID: 162090153
• PubChem CID: 45496723

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.0349634
• LogD (pH = 7.4): 0.17962973
• Log P: 2.3147
• 摩尔折射率: 79.8408 cm^3
• 极化性: 26.62096 Å^3
• 极化表面积: 30.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.18

产品相关信息

• 纯度: 95+%