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

• ChemBase ID: 97880
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: N1CCC(CC1)C(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)C1CCNCC1
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h5-6,11-12H,1-4H2
• InChIKey: AWHZGSFJGAXLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-4-yl)ethanol
• Synonyms: 1-(Piperidin-4-yl)-2,2,2-trifluoroethan-1-ol; 4-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine; 2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD17977194
• PubChem SID: 162105003
• PubChem CID: 50990581

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

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%