2-ethyl-6-(trifluoromethyl)morpholin-3-one

• ChemBase ID: 282894
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: C1(C(F)(F)F)OC(C(=O)NC1)CC
• Canonical SMILES: CCC1OC(CNC1=O)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO2/c1-2-4-6(12)11-3-5(13-4)7(8,9)10/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: JVUKIBBSZSSVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-(trifluoromethyl)morpholin-3-one
• IUPAC Traditional name: 2-ethyl-6-(trifluoromethyl)morpholin-3-one
• Synonyms: 2-ethyl-6-(trifluoromethyl)morpholin-3-one

Database IDs

• MDL Number: MFCD21602431
• PubChem SID: 180668425
• PubChem CID: 73994587

CALCULATED PROPERTIES

• Acid pKa: 10.443055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9538868
• LogD (pH = 7.4): 0.95354295
• Log P: 0.9538912
• Molar Refractivity: 37.9852 cm^3
• Polarizability: 14.470873 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%