2-(propan-2-yl)-6-(trifluoromethyl)morpholin-3-one

• ChemBase ID: 282897
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: O1C(C(F)(F)F)CNC(=O)C1C(C)C
• Canonical SMILES: CC(C1OC(CNC1=O)C(F)(F)F)C
• InChI: InChI=1S/C8H12F3NO2/c1-4(2)6-7(13)12-3-5(14-6)8(9,10)11/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: FFWIVPFOSXLRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-6-(trifluoromethyl)morpholin-3-one
• IUPAC Traditional name: 2-isopropyl-6-(trifluoromethyl)morpholin-3-one
• Synonyms: 2-(propan-2-yl)-6-(trifluoromethyl)morpholin-3-one

Database IDs

• MDL Number: MFCD21602434
• PubChem SID: 180668428
• PubChem CID: 73994590

CALCULATED PROPERTIES

• Acid pKa: 10.600316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.318861
• LogD (pH = 7.4): 1.3186215
• Log P: 1.318864
• Molar Refractivity: 42.4568 cm^3
• Polarizability: 16.237925 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%