4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

• ChemBase编号: 289842
• 分子式: C13H18F3N3
• 平均质量: 273.2973296
• 单一同位素质量: 273.14528225
• SMILES: Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3
• InChIKey: ZMWAZMYBMAAMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• IUPAC传统名: 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• 别名: 4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline

登记号

• CAS号: 694499-26-8
• MDL号: MFCD00010635
• PubChem SID: 180675373
• PubChem CID: 46838908

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7593618
• LogD (pH = 7.4): 1.015228
• Log P: 1.8106847
• 摩尔折射率: 71.3249 cm^3
• 极化性: 25.856256 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%