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

• ChemBase ID: 95235
• Molecular Formular: C6H8F3NO
• Molecular Mass: 167.1290296
• Monoisotopic Mass: 167.05579854
• SMILES: O=C(/C=C/N(C)C)C(F)(F)F
• Canonical SMILES: CN(/C=C/C(=O)C(F)(F)F)C
• InChI: InChI=1S/C6H8F3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3
• InChIKey: OPFMBYIQGSJDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
• Synonyms: N,N-Dimethyl-2-(trifluoroacetyl)ethenylamine; 4-(Dimethylamino)-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD00764476; MFCD09998089
• PubChem SID: 162081885
• PubChem CID: 2063589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9217248
• LogD (pH = 7.4): 1.5637512
• Log P: 1.5829364
• Molar Refractivity: 35.5572 cm^3
• Polarizability: 12.306706 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C; 56-57°C
• Hydrophobicity(logP): 0.929

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%