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

• ChemBase ID: 97877
• Molecular Formular: C9H12F3NO5
• Molecular Mass: 271.1904896
• Monoisotopic Mass: 271.06675715
• SMILES: N1CCCC(C1)C(=O)C(F)(F)F.OC(=O)C(=O)O
• Canonical SMILES: O=C(C(F)(F)F)C1CCCNC1.OC(=O)C(=O)O
• InChI: InChI=1S/C7H10F3NO.C2H2O4/c8-7(9,10)6(12)5-2-1-3-11-4-5;3-1(4)2(5)6/h5,11H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: HYNYMEKMZAZWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-one; oxalic acid
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-3-yl)ethanone; oxalic acid
• Synonyms: 3-(Trifluoroacetyl)piperidine ethane-1,2-dioate; 1-(Piperidin-3-yl)-2,2,2-trifluoroethan-1-one ethane-1,2-dioate; 3-(Trifluoroacetyl)piperidine oxalate

Database IDs

• PubChem SID: 162105044
• PubChem CID: 49759205

CALCULATED PROPERTIES

• Acid pKa: 12.703563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.704081
• LogD (pH = 7.4): -0.809448
• Log P: 1.4980938
• Molar Refractivity: 37.4826 cm^3
• Polarizability: 13.9952965 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant