6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 97671
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: n1c2c(ccc1C(F)(F)F)cc([nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)nc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)6-2-1-4-3-5(8(15)16)13-7(4)14-6/h1-3H,(H,13,14)(H,15,16)
• InChIKey: XWVHTTQLCYJSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 6-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; 6-(Trifluoromethyl)-7-azaindole-2-carboxylic acid

Database IDs

• CAS Number: 952182-22-8
• PubChem SID: 162084256
• PubChem CID: 45073277

CALCULATED PROPERTIES

• Acid pKa: 3.6105263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17777999
• LogD (pH = 7.4): -1.2762806
• Log P: 2.0630803
• Molar Refractivity: 47.6756 cm^3
• Polarizability: 17.673565 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon