1,1,1-trifluoro-2-(piperidin-3-yl)propan-2-ol

• ChemBase ID: 282314
• Molecular Formular: C8H14F3NO
• Molecular Mass: 197.1980696
• Monoisotopic Mass: 197.10274873
• SMILES: C(C(C1CNCCC1)(O)C)(F)(F)F
• Canonical SMILES: FC(C(C1CCCNC1)(O)C)(F)F
• InChI: InChI=1S/C8H14F3NO/c1-7(13,8(9,10)11)6-3-2-4-12-5-6/h6,12-13H,2-5H2,1H3
• InChIKey: UNXQZANPVORWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-(piperidin-3-yl)propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-(piperidin-3-yl)propan-2-ol
• Synonyms: 1,1,1-trifluoro-2-(piperidin-3-yl)propan-2-ol

Database IDs

• MDL Number: MFCD17977195
• PubChem SID: 180667845
• PubChem CID: 50987533

CALCULATED PROPERTIES

• Acid pKa: 11.256504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2949066
• LogD (pH = 7.4): -1.5737431
• Log P: 0.6744005
• Molar Refractivity: 42.8954 cm^3
• Polarizability: 16.29714 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.349

Product Information

• Purity: 95%