3-amino-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}propanoic acid

• ChemBase编号: 809951
• 分子式: C12H11F6NO2
• 平均质量: 315.2116592
• 单一同位素质量: 315.06939792
• SMILES: C(=O)(C(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H11F6NO2/c13-11(14,15)8-2-6(1-7(5-19)10(20)21)3-9(4-8)12(16,17)18/h2-4,7H,1,5,19H2,(H,20,21)
• InChIKey: PGNVTILFHRJNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}propanoic acid
• IUPAC传统名: 3-amino-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}propanoic acid
• 别名: 2-AMINOMETHYL-3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 2.813673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.703265
• LogD (pH = 7.4): 0.70328665
• Log P: 0.70375234
• 摩尔折射率: 61.9207 cm^3
• 极化性: 22.504065 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%