2,2,3,3,4,4,5,5-octafluoropentanenitrile

• ChemBase ID: 96274
• Molecular Formular: C5HF8N
• Molecular Mass: 227.0553656
• Monoisotopic Mass: 226.9981248
• SMILES: N#CC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: N#CC(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5HF8N/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2H
• InChIKey: RLAXGPNFIAFXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentanenitrile
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentanenitrile
• Synonyms: 2,2,3,3,4,4,5,5-octafluoropentanenitrile

Database IDs

• MDL Number: MFCD00816724
• PubChem SID: 162082923
• PubChem CID: 2781241

CALCULATED PROPERTIES

• Acid pKa: 19.771378
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5800993
• LogD (pH = 7.4): 2.5800993
• Log P: 2.5800993
• Molar Refractivity: 25.7475 cm^3
• Polarizability: 9.885614 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true