2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-ol; oxalic acid

• ChemBase ID: 97883
• Molecular Formular: C9H14F3NO5
• Molecular Mass: 273.2063696
• Monoisotopic Mass: 273.08240721
• SMILES: N1CCCC(C1)C(C(F)(F)F)O.OC(=O)C(=O)O
• Canonical SMILES: OC(C(F)(F)F)C1CCCNC1.OC(=O)C(=O)O
• InChI: InChI=1S/C7H12F3NO.C2H2O4/c8-7(9,10)6(12)5-2-1-3-11-4-5;3-1(4)2(5)6/h5-6,11-12H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: HFOXSBGABFJAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-ol; oxalic acid
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-3-yl)ethanol; oxalic acid
• Synonyms: 1-(Piperidin-3-yl)-2,2,2-trifluoroethan-1-ol ethane-1,2-dioate; 1-(Piperidin-3-yl)-2,2,2-trifluoroethan-1-ol oxalate; 3-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine oxalate

Database IDs

• PubChem SID: 162105090
• PubChem CID: 71300102

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.5743856
• LogD (pH = 7.4): -1.8381281
• Log P: 0.3961811
• Molar Refractivity: 38.2572 cm^3
• Polarizability: 14.512119 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.256216
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant