5-(trifluoromethyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 63574
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c12cc(C(=O)O)[nH]c1ccc(C(F)(F)F)c2
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)
• InChIKey: FYRRCNKOGMDNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-indole-2-carboxylic acid
• Synonyms: 5-Trifluoromethyl-1H-indole-2-carboxylic acid; 5-(trifluoromethyl)-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 496946-78-2
• MDL Number: MFCD03095229
• PubChem SID: 162029313
• PubChem CID: 17389891

CALCULATED PROPERTIES

• Acid pKa: 3.5998757
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6319628
• LogD (pH = 7.4): -0.81563973
• Log P: 2.5274403
• Molar Refractivity: 50.2519 cm^3
• Polarizability: 19.029257 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%