N-[(3S)-2,6-dioxooxan-3-yl]-2,2,2-trifluoroacetamide

• ChemBase ID: 93263
• Molecular Formular: C7H6F3NO4
• Molecular Mass: 225.1220496
• Monoisotopic Mass: 225.02489234
• SMILES: N([C@@H]1C(=O)OC(=O)CC1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)N[C@H]1CCC(=O)OC1=O
• InChI: InChI=1S/C7H6F3NO4/c8-7(9,10)6(14)11-3-1-2-4(12)15-5(3)13/h3H,1-2H2,(H,11,14)/t3-/m0/s1
• InChIKey: MLCDEEZAJGXKJV-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2,6-dioxooxan-3-yl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[(3S)-2,6-dioxooxan-3-yl]-2,2,2-trifluoroacetamide
• Synonyms: L-N-(Trifluoroacetyl)glutamic acid anhydride 95+%

Database IDs

• CAS Number: 1535-57-5
• MDL Number: MFCD00055588
• PubChem SID: 162079948
• PubChem CID: 2779007

CALCULATED PROPERTIES

• Acid pKa: 4.6380734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50195754
• LogD (pH = 7.4): -0.7836707
• Log P: 0.15348524
• Molar Refractivity: 38.5363 cm^3
• Polarizability: 14.968691 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant