tetrafluorobutanedinitrile

• ChemBase ID: 94549
• Molecular Formular: C4F4N2
• Molecular Mass: 152.0498128
• Monoisotopic Mass: 151.99976089
• SMILES: N#CC(C(C#N)(F)F)(F)F
• Canonical SMILES: N#CC(C(C#N)(F)F)(F)F
• InChI: InChI=1S/C4F4N2/c5-3(6,1-9)4(7,8)2-10
• InChIKey: YNNRRZCWTDUBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobutanedinitrile
• IUPAC Traditional name: tetrafluorobutanedinitrile
• Synonyms: Perfluoroethane-1,2-dicarbonitrile; Tetrafluorobutane-1,4-dinitrile; 1,2-Dicyanoethane; Tetrafluorosuccinonitrile

Database IDs

• CAS Number: 663-41-2
• MDL Number: MFCD02093329
• PubChem SID: 162081203
• PubChem CID: 2778194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2534316
• LogD (pH = 7.4): 1.2534316
• Log P: 1.2534316
• Molar Refractivity: 21.7332 cm^3
• Polarizability: 7.7777686 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic