1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-amine hydrochloride

• ChemBase编号: 285431
• 分子式: C13H15ClF3N3
• 平均质量: 305.7265096
• 单一同位素质量: 305.09065984
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(C(F)(F)F)N.Cl
• Canonical SMILES: Cc1nn(c(c1C(C(F)(F)F)N)C)c1ccccc1.Cl
• InChI: InChI=1S/C13H14F3N3.ClH/c1-8-11(12(17)13(14,15)16)9(2)19(18-8)10-6-4-3-5-7-10;/h3-7,12H,17H2,1-2H3;1H
• InChIKey: BLSWWUVYACYQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-amine hydrochloride
• IUPAC传统名: 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethanamine hydrochloride
• 别名: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-amine hydrochloride

登记号

• MDL号: MFCD20731263
• PubChem SID: 180670962
• PubChem CID: 56828169

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4883122
• LogD (pH = 7.4): 2.5300686
• Log P: 2.5306275
• 摩尔折射率: 67.7546 cm^3
• 极化性: 25.310078 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 2.359

产品相关信息

• 纯度: 95%