ethyl 1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)piperidine-4-carboxylate

• ChemBase ID: 95208
• Molecular Formular: C12H16F3NO3
• Molecular Mass: 279.2555496
• Monoisotopic Mass: 279.10822804
• SMILES: N1(/C=C/C(=O)C(F)(F)F)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C12H16F3NO3/c1-2-19-11(18)9-3-6-16(7-4-9)8-5-10(17)12(13,14)15/h5,8-9H,2-4,6-7H2,1H3
• InChIKey: FCYPINHJDOBNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD00661784
• PubChem SID: 162081858
• PubChem CID: 5709081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1182203
• LogD (pH = 7.4): 2.1582146
• Log P: 2.158749
• Molar Refractivity: 63.4568 cm^3
• Polarizability: 23.33177 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true