(4-chlorophenyl)[4-(trifluoromethyl)phenyl]methanamine

• ChemBase编号: 246793
• 分子式: C14H11ClF3N
• 平均质量: 285.6920496
• 单一同位素质量: 285.0532117
• SMILES: C(c1ccc(C(c2ccc(cc2)Cl)N)cc1)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C(c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C14H11ClF3N/c15-12-7-3-10(4-8-12)13(19)9-1-5-11(6-2-9)14(16,17)18/h1-8,13H,19H2
• InChIKey: UZRCQRBBNQCEJB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12621309
• PubChem SID: 164302703
• PubChem CID: 43185145

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.4740809
• LogD (pH = 7.4): 2.8218846
• Log P: 4.3651476
• 摩尔折射率: 69.5927 cm^3
• 极化性: 26.165228 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: 58 - 60°C
• 疏水性(logP): 4.038

产品相关信息

• 纯度: 95%