4-cyclopropyl-6-(difluoromethyl)-2-hydroxypyridine-3-carbonitrile

• ChemBase ID: 33826
• Molecular Formular: C10H8F2N2O
• Molecular Mass: 210.1801264
• Monoisotopic Mass: 210.06046933
• SMILES: c1(c(cc(nc1O)C(F)F)C1CC1)C#N
• Canonical SMILES: N#Cc1c(O)nc(cc1C1CC1)C(F)F
• InChI: InChI=1S/C10H8F2N2O/c11-9(12)8-3-6(5-1-2-5)7(4-13)10(15)14-8/h3,5,9H,1-2H2,(H,14,15)
• InChIKey: ZZRWYNRJHHTMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-6-(difluoromethyl)-2-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-cyclopropyl-6-(difluoromethyl)-2-hydroxypyridine-3-carbonitrile
• Synonyms: 4-Cyclopropyl-6-(difluoromethyl)-2-hydroxynicotinonitrile

Database IDs

• MDL Number: MFCD04967407
• PubChem SID: 160997133
• PubChem CID: 7017241

CALCULATED PROPERTIES

• Acid pKa: 9.774846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2298665
• LogD (pH = 7.4): 2.2280874
• Log P: 2.2298892
• Molar Refractivity: 49.036 cm^3
• Polarizability: 18.014326 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false