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

• ChemBase编号: 118027
• 分子式: C14H15F3N2
• 平均质量: 268.2775096
• 单一同位素质量: 268.11873315
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2/c1-9-7-11(8-18)10(2)19(9)13-5-3-12(4-6-13)14(15,16)17/h3-7H,8,18H2,1-2H3
• InChIKey: VXLWAZGLAQNQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16653346
• PubChem SID: 162090009
• PubChem CID: 45496714

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.7588797
• LogD (pH = 7.4): 0.45565182
• Log P: 2.5908
• 摩尔折射率: 80.5569 cm^3
• 极化性: 26.148754 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: 3.62876

产品相关信息

• 纯度: 95+%