1,1,1-trifluoro-4-(piperidin-1-yl)but-3-en-2-one

• ChemBase ID: 95205
• Molecular Formular: C9H12F3NO
• Molecular Mass: 207.1928896
• Monoisotopic Mass: 207.08709867
• SMILES: N1(/C=C/C(=O)C(F)(F)F)CCCCC1
• Canonical SMILES: O=C(C(F)(F)F)/C=C/N1CCCCC1
• InChI: InChI=1S/C9H12F3NO/c10-9(11,12)8(14)4-7-13-5-2-1-3-6-13/h4,7H,1-3,5-6H2
• InChIKey: YRUDOVWQRCMGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-(piperidin-1-yl)but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-(piperidin-1-yl)but-3-en-2-one
• Synonyms: 1,1,1-trifluoro-4-piperidinobut-3-en-2-one; 1-(3-Oxo-4,4,4-trifluorobut-1-enyl)piperidine

Database IDs

• MDL Number: MFCD00661771
• PubChem SID: 162081855
• PubChem CID: 5709078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2305434
• LogD (pH = 7.4): 2.4300609
• Log P: 2.4333026
• Molar Refractivity: 47.6992 cm^3
• Polarizability: 16.96838 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true