ethyl 2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]acetate

• ChemBase ID: 44616
• Molecular Formular: C10H14F3NO3
• Molecular Mass: 253.2182696
• Monoisotopic Mass: 253.09257797
• SMILES: C1CN(CCC1C(F)(F)F)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C10H14F3NO3/c1-2-17-9(16)8(15)14-5-3-7(4-6-14)10(11,12)13/h7H,2-6H2,1H3
• InChIKey: JFUURBXVZYVUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]acetate
• Synonyms: Ethyl 2-oxo-2-[4-(trifluoromethyl)piperidino]-acetate; ethyl 2-oxo-2-[4-(trifluoromethyl)piperidino]acetate

Database IDs

• MDL Number: MFCD09972256
• PubChem SID: 162049379
• PubChem CID: 25918750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5273728
• LogD (pH = 7.4): 1.5273728
• Log P: 1.5273728
• Molar Refractivity: 53.1204 cm^3
• Polarizability: 20.010384 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%