4-(2,2-difluoroethoxy)pyridine-2-carbonitrile

• ChemBase ID: 246948
• Molecular Formular: C8H6F2N2O
• Molecular Mass: 184.1428464
• Monoisotopic Mass: 184.04481926
• SMILES: N#Cc1nccc(c1)OCC(F)F
• Canonical SMILES: N#Cc1nccc(c1)OCC(F)F
• InChI: InChI=1S/C8H6F2N2O/c9-8(10)5-13-7-1-2-12-6(3-7)4-11/h1-3,8H,5H2
• InChIKey: FHKQQGCEWQZOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-difluoroethoxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 4-(2,2-difluoroethoxy)pyridine-2-carbonitrile
• Synonyms: 4-(2,2-difluoroethoxy)pyridine-2-carbonitrile

Database IDs

• PubChem SID: 164302858
• PubChem CID: 71758116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3058614
• LogD (pH = 7.4): 1.3061804
• Log P: 1.3061844
• Molar Refractivity: 40.2743 cm^3
• Polarizability: 15.239516 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%