2,2-difluoro-2-(pyridin-2-yl)acetonitrile

• ChemBase ID: 98435
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: n1c(cccc1)C(C#N)(F)F
• Canonical SMILES: N#CC(c1ccccn1)(F)F
• InChI: InChI=1S/C7H4F2N2/c8-7(9,5-10)6-3-1-2-4-11-6/h1-4H
• InChIKey: KFERDEOMWCDUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(pyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2,2-difluoro-2-(pyridin-2-yl)acetonitrile
• Synonyms: Difluoro(pyridin-2-yl)acetonitrile

Database IDs

• PubChem SID: 162105125
• PubChem CID: 45933670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6049786
• LogD (pH = 7.4): 1.6051273
• Log P: 1.6051292
• Molar Refractivity: 33.9348 cm^3
• Polarizability: 12.534744 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant