1,1,1-trifluoro-4-(morpholin-4-yl)but-3-en-2-one

• ChemBase ID: 95204
• Molecular Formular: C8H10F3NO2
• Molecular Mass: 209.1657096
• Monoisotopic Mass: 209.06636323
• SMILES: N1(/C=C/C(=O)C(F)(F)F)CCOCC1
• Canonical SMILES: O=C(C(F)(F)F)/C=C/N1CCOCC1
• InChI: InChI=1S/C8H10F3NO2/c9-8(10,11)7(13)1-2-12-3-5-14-6-4-12/h1-2H,3-6H2
• InChIKey: DETJJQQORWTESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-(morpholin-4-yl)but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-(morpholin-4-yl)but-3-en-2-one
• Synonyms: 1,1,1-Trifluoro-4-morpholinobut-3-en-2-one; N-(3-Oxo-4,4,4-trifluorobut-1-enyl)morpholine 80%

Database IDs

• MDL Number: MFCD00661770
• PubChem SID: 162081854
• PubChem CID: 5325338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3625729
• LogD (pH = 7.4): 1.3644124
• Log P: 1.3644359
• Molar Refractivity: 44.6317 cm^3
• Polarizability: 15.9811325 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive