6-(trifluoromethyl)morpholin-3-one

• ChemBase ID: 279542
• Molecular Formular: C5H6F3NO2
• Molecular Mass: 169.1018496
• Monoisotopic Mass: 169.0350631
• SMILES: C(C1OCC(=O)NC1)(F)(F)F
• Canonical SMILES: FC(C1OCC(=O)NC1)(F)F
• InChI: InChI=1S/C5H6F3NO2/c6-5(7,8)3-1-9-4(10)2-11-3/h3H,1-2H2,(H,9,10)
• InChIKey: BVPPCXSJQGFORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441563
• PubChem SID: 164335452
• PubChem CID: 54595321

CALCULATED PROPERTIES

• Acid pKa: 10.151995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13740401
• LogD (pH = 7.4): -0.13807586
• Log P: -0.13739544
• Molar Refractivity: 28.9673 cm^3
• Polarizability: 10.981418 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.256

Product Information

• Purity: 95%