2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid

• ChemBase编号: 1936
• 分子式: C14H10F3NO2
• 平均质量: 281.2299096
• 单一同位素质量: 281.06636323
• SMILES: c1cc(c(cc1)C(F)(F)F)Nc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)
• InChIKey: ONKHJNFXJDEMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid
• IUPAC传统名: 2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid
• 别名: O-Trifluoromethylphenyl Anthranilic Acid

登记号

• PubChem SID: 46505673; 160965391
• PubChem CID: 445155

理论计算性质

JChem

• Acid pKa: 3.8409023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5859013
• LogD (pH = 7.4): 2.0054832
• Log P: 5.248603
• 摩尔折射率: 67.7741 cm^3
• 极化性: 24.518187 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.0
• LOG S: -4.38
• 溶解度: 1.16e-02 g/l

详细说明

DrugBank - DB02179

Drug information: experimental