1,1,1-trifluoropropan-2-one; 4-aminopiperidin-2-one

• ChemBase ID: 63095
• Molecular Formular: C8H13F3N2O2
• Molecular Mass: 226.1962296
• Monoisotopic Mass: 226.09291233
• SMILES: C1CC(CC(=O)N1)N.O=C(C(F)(F)F)C
• Canonical SMILES: CC(=O)C(F)(F)F.NC1CCNC(=O)C1
• InChI: InChI=1S/C5H10N2O.C3H3F3O/c6-4-1-2-7-5(8)3-4;1-2(7)3(4,5)6/h4H,1-3,6H2,(H,7,8);1H3
• InChIKey: RWQLYNLVLMIRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-one; 4-aminopiperidin-2-one
• IUPAC Traditional name: 1,1,1-trifluoroacetone; 4-aminopiperidin-2-one
• Synonyms: 4-Amino-2-piperidinone trifluoroacetate

Database IDs

• CAS Number: 5513-66-6
• MDL Number: MFCD17016140
• PubChem SID: 162028834
• PubChem CID: 71299012

CALCULATED PROPERTIES

• Acid pKa: 14.827441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.514265
• LogD (pH = 7.4): -3.4468079
• Log P: -1.5455275
• Molar Refractivity: 29.9883 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%