2,2,2-trifluoroethyl N-[2-(piperidin-1-yl)ethyl]carbamate hydrochloride

• ChemBase ID: 274726
• Molecular Formular: C10H18ClF3N2O2
• Molecular Mass: 290.7103296
• Monoisotopic Mass: 290.10089017
• SMILES: C(COC(=O)NCCN1CCCCC1)(F)(F)F.Cl
• Canonical SMILES: O=C(OCC(F)(F)F)NCCN1CCCCC1.Cl
• InChI: InChI=1S/C10H17F3N2O2.ClH/c11-10(12,13)8-17-9(16)14-4-7-15-5-2-1-3-6-15;/h1-8H2,(H,14,16);1H
• InChIKey: HCHPBLXRBKNQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(piperidin-1-yl)ethyl]carbamate hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(piperidin-1-yl)ethyl]carbamate hydrochloride
• Synonyms: 2,2,2-trifluoroethyl N-[2-(piperidin-1-yl)ethyl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD18838962
• PubChem SID: 164330636
• PubChem CID: 53533262

CALCULATED PROPERTIES

• Acid pKa: 12.271104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0497769
• LogD (pH = 7.4): 0.72340316
• Log P: 1.6367857
• Molar Refractivity: 56.5974 cm^3
• Polarizability: 21.319386 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%