(4-fluorophenyl)[3-(trifluoromethyl)phenyl]methanamine hydrochloride

• ChemBase编号: 268206
• 分子式: C14H12ClF4N
• 平均质量: 305.6983928
• 单一同位素质量: 305.05943995
• SMILES: C(c1cc(C(c2ccc(cc2)F)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C(c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C14H11F4N.ClH/c15-12-6-4-9(5-7-12)13(19)10-2-1-3-11(8-10)14(16,17)18;/h1-8,13H,19H2;1H
• InChIKey: HPSAPYMMTRSPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-fluorophenyl)[3-(trifluoromethyl)phenyl]methanamine hydrochloride
• IUPAC传统名: (4-fluorophenyl)[3-(trifluoromethyl)phenyl]methanamine hydrochloride
• 别名: (4-fluorophenyl)[3-(trifluoromethyl)phenyl]methanamine hydrochloride

登记号

• MDL号: MFCD16622065
• PubChem SID: 164324116
• PubChem CID: 47003250

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0326555
• LogD (pH = 7.4): 2.4240975
• Log P: 3.9038048
• 摩尔折射率: 65.0043 cm^3
• 极化性: 24.00536 Å^3
• 极化表面积: 26.02 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: 279 - 281°C
• 疏水性(logP): 3.468

产品相关信息

• 纯度: 95%