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

• ChemBase ID: 244077
• Molecular Formular: C8H6F2N2O
• Molecular Mass: 184.1428464
• Monoisotopic Mass: 184.04481926
• SMILES: N#Cc1cc(ncc1)OCC(F)F
• Canonical SMILES: FC(COc1nccc(c1)C#N)F
• InChI: InChI=1S/C8H6F2N2O/c9-7(10)5-13-8-3-6(4-11)1-2-12-8/h1-3,7H,5H2
• InChIKey: OQHZRPHVQQIVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628442
• PubChem SID: 164299987
• PubChem CID: 71757411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5147915
• LogD (pH = 7.4): 1.5147916
• Log P: 1.5147916
• Molar Refractivity: 40.9598 cm^3
• Polarizability: 15.239547 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%