1-(piperidin-4-yl)ethan-1-ol; trifluoroacetic acid

• ChemBase ID: 34326
• Molecular Formular: C9H16F3NO3
• Molecular Mass: 243.2234496
• Monoisotopic Mass: 243.10822804
• SMILES: C1CNCCC1C(C)O.O=C(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(C1CCNCC1)O
• InChI: InChI=1S/C7H15NO.C2HF3O2/c1-6(9)7-2-4-8-5-3-7;3-2(4,5)1(6)7/h6-9H,2-5H2,1H3;(H,6,7)
• InChIKey: RMZBNZAXLTYKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)ethan-1-ol; trifluoroacetic acid
• IUPAC Traditional name: 1-(piperidin-4-yl)ethanol; trifluoroacetic acid
• Synonyms: 1-Piperidin-4-ylethanol trifluoroacetate

Database IDs

• CAS Number: 6457-48-3
• MDL Number: MFCD17676096
• PubChem SID: 160997633
• PubChem CID: 53445971

CALCULATED PROPERTIES

• Acid pKa: 15.26543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2187252
• LogD (pH = 7.4): -2.5481427
• Log P: 0.0023568943
• Molar Refractivity: 37.6545 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false