6-(fluoromethyl)-6-(prop-2-en-1-yl)piperidine-2,4-dione

• ChemBase ID: 58727
• Molecular Formular: C9H12FNO2
• Molecular Mass: 185.1954832
• Monoisotopic Mass: 185.08520685
• SMILES: C1C(NC(=O)CC1=O)(CF)CC=C
• Canonical SMILES: C=CCC1(CF)CC(=O)CC(=O)N1
• InChI: InChI=1S/C9H12FNO2/c1-2-3-9(6-10)5-7(12)4-8(13)11-9/h2H,1,3-6H2,(H,11,13)
• InChIKey: GCRHKYIPOFPADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(fluoromethyl)-6-(prop-2-en-1-yl)piperidine-2,4-dione
• IUPAC Traditional name: 6-(fluoromethyl)-6-(prop-2-en-1-yl)piperidine-2,4-dione
• Synonyms: 6-Allyl-6-(fluoromethyl)piperidine-2,4-dione

Database IDs

• MDL Number: MFCD16618440
• PubChem SID: 162063490
• PubChem CID: 51342089

CALCULATED PROPERTIES

• Acid pKa: 10.535867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5580162
• LogD (pH = 7.4): 0.5577117
• Log P: 0.55802006
• Molar Refractivity: 45.4758 cm^3
• Polarizability: 17.40213 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false