2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 100314
• Molecular Formular: C7H3F3N2O
• Molecular Mass: 188.1067296
• Monoisotopic Mass: 188.01974739
• SMILES: n1c(c(ccc1C(F)(F)F)C#N)O
• Canonical SMILES: N#Cc1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O/c8-7(9,10)5-2-1-4(3-11)6(13)12-5/h1-2H,(H,12,13)
• InChIKey: DSSUGBUBVKFSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 3-Cyano-2-hydroxy-6-(trifluoromethyl)pyridine; 2-Hydroxy-6-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD09832863
• PubChem SID: 162086638
• PubChem CID: 14043509

CALCULATED PROPERTIES

• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.572715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1662245
• LogD (pH = 7.4): 2.1633961
• Log P: 2.1662605
• Molar Refractivity: 37.5188 cm^3
• Polarizability: 13.328458 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant