2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 813501
• 分子式: C10H7F6NO2
• 平均质量: 287.1584992
• 单一同位素质量: 287.03809779
• SMILES: C(C(=O)O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
• Canonical SMILES: NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H7F6NO2/c11-9(12,13)5-1-4(7(17)8(18)19)2-6(3-5)10(14,15)16/h1-3,7H,17H2,(H,18,19)
• InChIKey: FWUOHOICLUKXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: amino[3,5-bis(trifluoromethyl)phenyl]acetic acid
• 别名: AMINO-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID

登记号

• CAS号: 261762-33-8

理论计算性质

• Acid pKa: 0.8808841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2818928
• LogD (pH = 7.4): 0.25916243
• Log P: 0.28207827
• 摩尔折射率: 52.3087 cm^3
• 极化性: 19.004591 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%