4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline

• ChemBase编号: 17936
• 分子式: C12H16F3N3
• 平均质量: 259.2707496
• 单一同位素质量: 259.12963219
• SMILES: c1(N2CCN(CC2)C)c(cc(cc1)N)C(F)(F)F
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)11-3-2-9(16)8-10(11)12(13,14)15/h2-3,8H,4-7,16H2,1H3
• InChIKey: PRIMSUJUKMYIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline
• 别名: 4-(4-Methyl-piperazin-1-yl)-3-trifluoromethyl-phenylamine; 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline

登记号

• CAS号: 330796-48-0
• MDL号: MFCD07791534
• PubChem SID: 160981243
• PubChem CID: 6500400

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28813118
• LogD (pH = 7.4): 1.4807167
• Log P: 1.9773318
• 摩尔折射率: 67.2108 cm^3
• 极化性: 23.682861 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false