{4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride

• ChemBase编号: 285216
• 分子式: C14H13ClF3NO
• 平均质量: 303.7073296
• 单一同位素质量: 303.06377638
• SMILES: C(c1ccc(Oc2ccc(cc2)CN)cc1)(F)(F)F.Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H12F3NO.ClH/c15-14(16,17)11-3-7-13(8-4-11)19-12-5-1-10(9-18)2-6-12;/h1-8H,9,18H2;1H
• InChIKey: UIPBFSAMGQHBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride
• IUPAC传统名: {4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride
• 别名: {4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride

登记号

• MDL号: MFCD03840154
• PubChem SID: 180670747
• PubChem CID: 17749863

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.49135682
• LogD (pH = 7.4): 1.4470133
• Log P: 3.47715
• 摩尔折射率: 66.7459 cm^3
• 极化性: 25.013544 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

• 熔点: 195 - 197°C
• 疏水性(logP): 4.075

产品相关信息

• 纯度: 95%