4-(trifluoromethyl)piperidin-4-ol hydrochloride

• ChemBase ID: 262014
• Molecular Formular: C6H11ClF3NO
• Molecular Mass: 205.6058496
• Monoisotopic Mass: 205.04812632
• SMILES: C(C1(CCNCC1)O)(F)(F)F.Cl
• Canonical SMILES: FC(C1(O)CCNCC1)(F)F.Cl
• InChI: InChI=1S/C6H10F3NO.ClH/c7-6(8,9)5(11)1-3-10-4-2-5;/h10-11H,1-4H2;1H
• InChIKey: SEMYWYQWMQFKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)piperidin-4-ol hydrochloride
• IUPAC Traditional name: 4-(trifluoromethyl)piperidin-4-ol hydrochloride
• Synonyms: 4-(trifluoromethyl)piperidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD12755740
• PubChem SID: 164317924
• PubChem CID: 45489901

CALCULATED PROPERTIES

• Acid pKa: 11.2004175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1908855
• LogD (pH = 7.4): -2.235918
• Log P: -0.20340644
• Molar Refractivity: 33.7574 cm^3
• Polarizability: 12.738527 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.459

Product Information

• Purity: 95%