{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}diethylamine

• ChemBase编号: 264449
• 分子式: C13H19F3N2
• 平均质量: 260.2985696
• 单一同位素质量: 260.15003328
• SMILES: C(c1ccc(C(N(CC)CC)CN)cc1)(F)(F)F
• Canonical SMILES: NCC(c1ccc(cc1)C(F)(F)F)N(CC)CC
• InChI: InChI=1S/C13H19F3N2/c1-3-18(4-2)12(9-17)10-5-7-11(8-6-10)13(14,15)16/h5-8,12H,3-4,9,17H2,1-2H3
• InChIKey: RDIPAVQWDCEASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}diethylamine
• IUPAC传统名: {2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}diethylamine
• 别名: {2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}diethylamine

登记号

• MDL号: MFCD08059512
• PubChem SID: 164320359
• PubChem CID: 16795423

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5972903
• LogD (pH = 7.4): 0.714513
• Log P: 2.7688901
• 摩尔折射率: 67.6916 cm^3
• 极化性: 25.396921 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.254

产品相关信息

• 纯度: 95%