2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)propan-1-amine hydrochloride

• ChemBase编号: 270817
• 分子式: C10H11ClF5NO
• 平均质量: 291.645456
• 单一同位素质量: 291.04493276
• SMILES: C(C(F)(F)F)(C(c1ccc(cc1)OC)N)(F)F.Cl
• Canonical SMILES: COc1ccc(cc1)C(C(C(F)(F)F)(F)F)N.Cl
• InChI: InChI=1S/C10H10F5NO.ClH/c1-17-7-4-2-6(3-5-7)8(16)9(11,12)10(13,14)15;/h2-5,8H,16H2,1H3;1H
• InChIKey: KOAFULPZLLETBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)propan-1-amine hydrochloride
• IUPAC传统名: 2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)propan-1-amine hydrochloride
• 别名: 2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)propan-1-amine hydrochloride

登记号

• MDL号: MFCD17976998
• PubChem SID: 164326727
• PubChem CID: 50988591

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2581778
• LogD (pH = 7.4): 2.539748
• Log P: 2.656849
• 摩尔折射率: 50.7829 cm^3
• 极化性: 18.995466 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.601

产品相关信息

• 纯度: 95%