ethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

• ChemBase ID: 257707
• Molecular Formular: C10H16F3NO2
• Molecular Mass: 239.2347496
• Monoisotopic Mass: 239.11331342
• SMILES: C(CN1CCC(C(=O)OCC)CC1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C10H16F3NO2/c1-2-16-9(15)8-3-5-14(6-4-8)7-10(11,12)13/h8H,2-7H2,1H3
• InChIKey: HABROCUKQIDAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD08696610
• PubChem SID: 164313617
• PubChem CID: 19622894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.720689
• LogD (pH = 7.4): 1.7210735
• Log P: 1.7210784
• Molar Refractivity: 53.3378 cm^3
• Polarizability: 20.14452 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%