6-tert-butyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 51491
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: c1(c(C(F)(F)F)cc(nc1O)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1c(O)nc(cc1C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C11H11F3N2O/c1-10(2,3)8-4-7(11(12,13)14)6(5-15)9(17)16-8/h4H,1-3H3,(H,16,17)
• InChIKey: QVFWPGJSZRZLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-tert-butyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 6-(tert-Butyl)-2-hydroxy-4-(trifluoromethyl)-nicotinonitrile; 6-(tert-Butyl)-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile; 6-(tert-Butyl)-3-cyano-2-hydroxy-4-(trifluoromethyl)pyridine; 6-(tert-Butyl)-2-hydroxy-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00843141
• PubChem SID: 162056254
• PubChem CID: 1480186

CALCULATED PROPERTIES

• Acid pKa: 9.710952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7112904
• LogD (pH = 7.4): 3.7092307
• Log P: 3.7113168
• Molar Refractivity: 56.1847 cm^3
• Polarizability: 20.38638 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 203 °C; 202-203°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%