5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-ol

• ChemBase ID: 65654
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: c1(cnc2c(c1O)cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1O)cc[nH]2)(F)F
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)5-3-13-7-4(6(5)14)1-2-12-7/h1-3H,(H2,12,13,14)
• InChIKey: DGTFVDQQYXOMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-ol
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-ol
• Synonyms: 5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-ol

Database IDs

• MDL Number: MFCD20487016
• PubChem SID: 162031393
• PubChem CID: 71299139

CALCULATED PROPERTIES

• Acid pKa: 9.284474
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7959647
• LogD (pH = 7.4): 1.7905613
• Log P: 1.7960806
• Molar Refractivity: 42.8948 cm^3
• Polarizability: 15.838459 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false