ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate

• ChemBase ID: 257573
• Molecular Formular: C10H16F3NO2
• Molecular Mass: 239.2347496
• Monoisotopic Mass: 239.11331342
• SMILES: C1(C(=O)OCC)CN(CC(F)(F)F)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)CC(F)(F)F
• InChI: InChI=1S/C10H16F3NO2/c1-2-16-9(15)8-4-3-5-14(6-8)7-10(11,12)13/h8H,2-7H2,1H3
• InChIKey: CVCURFIHQGOGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD08696616
• PubChem SID: 164313483
• PubChem CID: 19622900

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.8760241
• LogD (pH = 7.4): 1.8769737
• Log P: 1.8769858
• Molar Refractivity: 53.1838 cm^3
• Polarizability: 20.14452 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%