4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 7782
• Molecular Formular: C8H12F3NO
• Molecular Mass: 195.1821896
• Monoisotopic Mass: 195.08709867
• SMILES: O=C(/C=C/N(CC)CC)C(F)(F)F
• Canonical SMILES: CCN(/C=C/C(=O)C(F)(F)F)CC
• InChI: InChI=1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3/b6-5+
• InChIKey: QKPHMBNBSBNCJN-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one; (3E)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one; (3E)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-(Diethylamino)-1,1,1-trifluorobut-3-en-2-one; 4-Diethylamino-1,1,1-trifluorobut-3-en-2-one

Database IDs

• CAS Number: 21045-62-5
• MDL Number: MFCD09998189; MFCD00115108
• PubChem SID: 160971089
• PubChem CID: 5702851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1232972
• LogD (pH = 7.4): 2.2262259
• Log P: 2.2965524
• Molar Refractivity: 45.0544 cm^3
• Polarizability: 15.859852 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-13°C
• Boiling Point: 97-98°C/2mm; 98°C/1mm
• Refractive Index: 1.4879

Safety Information

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