2-(2,6-difluoro-3-nitrophenyl)acetonitrile

• ChemBase ID: 180401
• Molecular Formular: C8H4F2N2O2
• Molecular Mass: 198.1263664
• Monoisotopic Mass: 198.02408382
• SMILES: C(c1c(c(ccc1F)[N+](=O)[O-])F)C#N
• Canonical SMILES: N#CCc1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F2N2O2/c9-6-1-2-7(12(13)14)8(10)5(6)3-4-11/h1-2H,3H2
• InChIKey: AYAXNKAHVMIFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluoro-3-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,6-difluoro-3-nitrophenyl)acetonitrile
• Synonyms: 2,6-Difluoro-3-nitrobenzyl cyanide

Database IDs

• PubChem SID: 164236311
• PubChem CID: 66545390

CALCULATED PROPERTIES

• Acid pKa: 8.945722
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8941756
• LogD (pH = 7.4): 1.8821543
• Log P: 1.894331
• Molar Refractivity: 44.1024 cm^3
• Polarizability: 15.388216 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true