4-(aminomethyl)-4-(4-fluorophenyl)cyclohexan-1-ol hydrochloride

• ChemBase编号: 806251
• 分子式: C13H19ClFNO
• 平均质量: 259.7474632
• 单一同位素质量: 259.11392013
• SMILES: Cl.C1(CCC(CC1)(c1ccc(cc1)F)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C13H18FNO.ClH/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13;/h1-4,12,16H,5-9,15H2;1H
• InChIKey: WXAMAFWKIJGQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-4-(4-fluorophenyl)cyclohexan-1-ol hydrochloride
• IUPAC传统名: 4-(aminomethyl)-4-(4-fluorophenyl)cyclohexan-1-ol hydrochloride
• 别名: 4-(AMINOMETHYL)-4-(4-FLUOROPHENYL)CYCLOHEXANOL HYDROCHLORIDE

理论计算性质

• Acid pKa: 15.25892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2299767
• LogD (pH = 7.4): -0.2804618
• Log P: 1.7566127
• 摩尔折射率: 62.0428 cm^3
• 极化性: 24.207243 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%