tetrafluorobutanediamide

• ChemBase ID: 9713
• Molecular Formular: C4H4F4N2O2
• Molecular Mass: 188.0803728
• Monoisotopic Mass: 188.02089026
• SMILES: O=C(N)C(C(C(=O)N)(F)F)(F)F
• Canonical SMILES: NC(=O)C(C(C(=O)N)(F)F)(F)F
• InChI: InChI=1S/C4H4F4N2O2/c5-3(6,1(9)11)4(7,8)2(10)12/h(H2,9,11)(H2,10,12)
• InChIKey: MYWRUVWOYAPWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobutanediamide
• IUPAC Traditional name: tetrafluorobutanediamide
• Synonyms: Tetrafluorosuccinamide; Tetrafluorosuccinamide 97%

Database IDs

• CAS Number: 377-37-7
• MDL Number: MFCD00039772
• PubChem SID: 160973020
• PubChem CID: 342469

CALCULATED PROPERTIES

• Acid pKa: 6.749585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.45516545
• LogD (pH = 7.4): -0.04060324
• Log P: -0.47635138
• Molar Refractivity: 27.419 cm^3
• Polarizability: 10.582391 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-262°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%