methyl({2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methyl)amine

• ChemBase编号: 100267
• 分子式: C13H14F3N3
• 平均质量: 269.2655696
• 单一同位素质量: 269.11398212
• SMILES: N(C)Cc1c(cccc1)c1cc(nn1C)C(F)(F)F
• Canonical SMILES: CNCc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3/c1-17-8-9-5-3-4-6-10(9)11-7-12(13(14,15)16)18-19(11)2/h3-7,17H,8H2,1-2H3
• InChIKey: OTPQTKMWNNGSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methyl)amine
• IUPAC传统名: methyl({2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}methyl)amine
• 别名: N-Methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzylamine 97%; N-methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzylamine

登记号

• CAS号: 898598-62-4
• MDL号: MFCD09817515
• PubChem SID: 162087792
• PubChem CID: 24229664

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.42486942
• LogD (pH = 7.4): 0.32914463
• Log P: 2.79038
• 摩尔折射率: 78.8248 cm^3
• 极化性: 26.006748 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%