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

• ChemBase ID: 97881
• Molecular Formular: C9H14F3NO5
• Molecular Mass: 273.2063696
• Monoisotopic Mass: 273.08240721
• SMILES: N1CCC(CC1)C(O)C(F)(F)F.OC(=O)C(=O)O
• Canonical SMILES: OC(C(F)(F)F)C1CCNCC1.OC(=O)C(=O)O
• InChI: InChI=1S/C7H12F3NO.C2H2O4/c8-7(9,10)6(12)5-1-3-11-4-2-5;3-1(4)2(5)6/h5-6,11-12H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: WGCRIBLVYFBLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18909670
• PubChem SID: 162084394
• PubChem CID: 71299629

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant