2-hydroxy-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 101898
• Molecular Formular: C13H7F3N2O
• Molecular Mass: 264.2026896
• Monoisotopic Mass: 264.05104751
• SMILES: c1(c(C(F)(F)F)cc(nc1O)c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(O)nc(cc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
• InChIKey: OOVASHBTYQTRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-hydroxy-6-phenyl-4-(trifluoromethyl)nicotinonitrile

Database IDs

• CAS Number: 3335-44-2
• MDL Number: MFCD04111031
• PubChem SID: 162089589
• PubChem CID: 2726227

CALCULATED PROPERTIES

• Acid pKa: 9.563141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.813449
• LogD (pH = 7.4): 3.8105578
• Log P: 3.8134859
• Molar Refractivity: 62.655 cm^3
• Polarizability: 23.845533 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%