2,2,2-trifluoro-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 99546
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: N1(C(=O)C(F)(F)F)CCOCC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)5(11)10-1-3-12-4-2-10/h1-4H2
• InChIKey: UTPCRKXZUFAUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(morpholin-4-yl)ethanone
• Synonyms: 4-(Trifluoroacetyl)morpholine; N-Trifluoroacetylmorpholine

Database IDs

• CAS Number: 360-95-2
• MDL Number: MFCD00465461
• PubChem SID: 162085809
• PubChem CID: 544636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.330892
• LogD (pH = 7.4): 0.330892
• Log P: 0.330892
• Molar Refractivity: 34.344 cm^3
• Polarizability: 12.718796 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant