2-hydroxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 804343
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1c(c(ncc1C(F)(F)F)O)C=O
• Canonical SMILES: O=Cc1cc(cnc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-4(3-12)6(13)11-2-5/h1-3H,(H,11,13)
• InChIKey: RFGNOPWHPRCTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-hydroxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-HYDROXY-5-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Database IDs

• CAS Number: 129904-48-9

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2868035
• LogD (pH = 7.4): 2.285969
• Log P: 2.2868164
• Molar Refractivity: 38.7532 cm^3
• Polarizability: 13.437279 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.103092
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%