5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

• ChemBase ID: 54543
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(cnc2c(c1C(=O)O)cc[nH]2)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(cnc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)5-3-14-7-4(1-2-13-7)6(5)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: RQYFNIPEVRIQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid; 5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 1260384-46-0
• MDL Number: MFCD18374139
• PubChem SID: 162059306
• PubChem CID: 50990503

CALCULATED PROPERTIES

• Acid pKa: 3.4502597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28558728
• LogD (pH = 7.4): -1.633382
• Log P: 1.7572289
• Molar Refractivity: 48.1701 cm^3
• Polarizability: 17.672031 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H5F3N2O2

DETAILS

Sigma Aldrich - ADE001105

Other Notes
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