1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

• ChemBase编号: 260357
• 分子式: C10H15ClF3N3O
• 平均质量: 285.6938096
• 单一同位素质量: 285.08557446
• SMILES: c1(nc(no1)C1(N)CCCCCC1)C(F)(F)F.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C10H14F3N3O.ClH/c11-10(12,13)8-15-7(16-17-8)9(14)5-3-1-2-4-6-9;/h1-6,14H2;1H
• InChIKey: DNLHFKLLMOCERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• IUPAC传统名: 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• 别名: 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

登记号

• MDL号: MFCD12197182
• PubChem SID: 164316267
• PubChem CID: 45791554

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35335356
• LogD (pH = 7.4): 2.0825992
• Log P: 2.8187554
• 摩尔折射率: 55.7641 cm^3
• 极化性: 20.4499 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 181 - 183°C
• 疏水性(logP): 1.944

产品相关信息

• 纯度: 95%