3,3,4,4,5,5-hexafluoropiperidine hydrochloride

• ChemBase ID: 247493
• Molecular Formular: C5H6ClF6N
• Molecular Mass: 229.5512592
• Monoisotopic Mass: 229.0092962
• SMILES: C1(C(F)(F)CNCC1(F)F)(F)F.Cl
• Canonical SMILES: FC1(F)C(F)(F)CNCC1(F)F.Cl
• InChI: InChI=1S/C5H5F6N.ClH/c6-3(7)1-12-2-4(8,9)5(3,10)11;/h12H,1-2H2;1H
• InChIKey: NUXVFJQCWISILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5-hexafluoropiperidine hydrochloride
• IUPAC Traditional name: 3,3,4,4,5,5-hexafluoropiperidine hydrochloride
• Synonyms: 3,3,4,4,5,5-hexafluoropiperidine hydrochloride

Database IDs

• PubChem SID: 164303403
• PubChem CID: 71758236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353693
• LogD (pH = 7.4): 1.7374976
• Log P: 1.7375247
• Molar Refractivity: 26.7284 cm^3
• Polarizability: 10.361243 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%