4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline

• ChemBase编号: 246131
• 分子式: C14H11BrF3N
• 平均质量: 330.1430496
• 单一同位素质量: 329.00269602
• SMILES: C(c1ccc(CNc2ccc(Br)cc2)cc1)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H11BrF3N/c15-12-5-7-13(8-6-12)19-9-10-1-3-11(4-2-10)14(16,17)18/h1-8,19H,9H2
• InChIKey: IDLCOISEYAOIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline
• IUPAC传统名: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline
• 别名: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline

登记号

• MDL号: MFCD12443795
• PubChem SID: 164302041
• PubChem CID: 29565884

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8094115
• LogD (pH = 7.4): 4.8170004
• Log P: 4.817098
• 摩尔折射率: 74.4609 cm^3
• 极化性: 26.837715 Å^3
• 极化表面积: 12.03 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

• 熔点: 70 - 72°C
• 疏水性(logP): 5.137

产品相关信息

• 纯度: 95%