1-N-cyclohexyl-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

• ChemBase编号: 47797
• 分子式: C14H19F3N2
• 平均质量: 272.3092696
• 单一同位素质量: 272.15003328
• SMILES: c1(c(N(C2CCCCC2)C)ccc(c1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N(C1CCCCC1)C
• InChI: InChI=1S/C14H19F3N2/c1-19(11-5-3-2-4-6-11)13-8-7-10(18)9-12(13)14(15,16)17/h7-9,11H,2-6,18H2,1H3
• InChIKey: BRDDLPQYOWHQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N-cyclohexyl-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
• IUPAC传统名: 1-N-cyclohexyl-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
• 别名: N-1-Cyclohexyl-N-1-methyl-2-(trifluoromethyl)-1,4-benzenediamine

登记号

• MDL号: MFCD12876417
• PubChem SID: 162052560
• PubChem CID: 54935893

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8086717
• LogD (pH = 7.4): 3.9277298
• Log P: 3.9294827
• 摩尔折射率: 72.1749 cm^3
• 极化性: 25.79186 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 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