2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-ol hydrochloride

• ChemBase ID: 239389
• Molecular Formular: C7H13ClF3NO
• Molecular Mass: 219.6324296
• Monoisotopic Mass: 219.06377638
• SMILES: C(C(C1CCNCC1)O)(F)(F)F.Cl
• Canonical SMILES: OC(C(F)(F)F)C1CCNCC1.Cl
• InChI: InChI=1S/C7H12F3NO.ClH/c8-7(9,10)6(12)5-1-3-11-4-2-5;/h5-6,11-12H,1-4H2;1H
• InChIKey: BWEKWWHSIVDNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-4-yl)ethanol hydrochloride
• Synonyms: 2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18800779
• PubChem SID: 164295299
• PubChem CID: 66728457

CALCULATED PROPERTIES

• Acid pKa: 11.286422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6203995
• LogD (pH = 7.4): -1.9492742
• Log P: 0.36418214
• Molar Refractivity: 38.356 cm^3
• Polarizability: 14.512119 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.04

Product Information

• Purity: 95%