2,2,2-trifluoroethyl piperidine-1-carboxylate

• ChemBase ID: 266579
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: C(=O)(N1CCCCC1)OCC(F)(F)F
• Canonical SMILES: O=C(N1CCCCC1)OCC(F)(F)F
• InChI: InChI=1S/C8H12F3NO2/c9-8(10,11)6-14-7(13)12-4-2-1-3-5-12/h1-6H2
• InChIKey: VWSSKHWULVBDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl piperidine-1-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl piperidine-1-carboxylate
• Synonyms: 2,2,2-trifluoroethyl piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD15209700
• PubChem SID: 164322489
• PubChem CID: 47002744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8418173
• LogD (pH = 7.4): 1.8418173
• Log P: 1.8418173
• Molar Refractivity: 43.475 cm^3
• Polarizability: 16.237843 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%