{1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methanamine

• ChemBase编号: 118039
• 分子式: C14H14F4N2
• 平均质量: 286.2679728
• 单一同位素质量: 286.10931134
• SMILES: n1(c(cc(c1C)CN)C)c1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)F)C
• InChI: InChI=1S/C14H14F4N2/c1-8-5-10(7-19)9(2)20(8)11-3-4-13(15)12(6-11)14(16,17)18/h3-6H,7,19H2,1-2H3
• InChIKey: RXJCPSNETYLTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16653356
• PubChem SID: 162089743
• PubChem CID: 45496724

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.61937684
• LogD (pH = 7.4): 0.5951654
• Log P: 2.7303
• 摩尔折射率: 80.7733 cm^3
• 极化性: 25.920689 Å^3
• 极化表面积: 30.95 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

• 分配系数: 3.81676

产品相关信息

• 纯度: 95+%