2-(2,2-difluoroethoxy)pyridine-3-carbonitrile

• ChemBase ID: 243995
• Molecular Formular: C8H6F2N2O
• Molecular Mass: 184.1428464
• Monoisotopic Mass: 184.04481926
• SMILES: c1(c(nccc1)OCC(F)F)C#N
• Canonical SMILES: N#Cc1cccnc1OCC(F)F
• InChI: InChI=1S/C8H6F2N2O/c9-7(10)5-13-8-6(4-11)2-1-3-12-8/h1-3,7H,5H2
• InChIKey: UOLLSNJVROMVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoroethoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2,2-difluoroethoxy)pyridine-3-carbonitrile
• Synonyms: 2-(2,2-difluoroethoxy)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD22628420
• PubChem SID: 164299905
• PubChem CID: 71757386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5147913
• LogD (pH = 7.4): 1.5147916
• Log P: 1.5147916
• Molar Refractivity: 40.9598 cm^3
• Polarizability: 15.242245 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%