4,4,4-trifluoro-3-oxobutanenitrile

• ChemBase ID: 260212
• Molecular Formular: C4H2F3NO
• Molecular Mass: 137.0599896
• Monoisotopic Mass: 137.00884835
• SMILES: C(C(=O)CC#N)(F)(F)F
• Canonical SMILES: N#CCC(=O)C(F)(F)F
• InChI: InChI=1S/C4H2F3NO/c5-4(6,7)3(9)1-2-8/h1H2
• InChIKey: RDNQEPVYJCVARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-oxobutanenitrile
• IUPAC Traditional name: 4,4,4-trifluoro-3-oxobutanenitrile
• Synonyms: 4,4,4-trifluoro-3-oxobutanenitrile; 3-cyano-1,1,1-trifluoroacetone

Database IDs

• CAS Number: 110234-68-9
• MDL Number: MFCD11099951
• PubChem SID: 164316122
• PubChem CID: 13843540

CALCULATED PROPERTIES

• Acid pKa: 5.3855724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8273269
• LogD (pH = 7.4): -0.78870314
• Log P: 1.1887858
• Molar Refractivity: 22.5284 cm^3
• Polarizability: 7.937572 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.271

Product Information

• Purity: 95%; 97%