5-(trifluoromethyl)morpholin-3-one

• ChemBase ID: 279544
• Molecular Formular: C5H6F3NO2
• Molecular Mass: 169.1018496
• Monoisotopic Mass: 169.0350631
• SMILES: C(C1NC(=O)COC1)(F)(F)F
• Canonical SMILES: FC(C1COCC(=O)N1)(F)F
• InChI: InChI=1S/C5H6F3NO2/c6-5(7,8)3-1-11-2-4(10)9-3/h3H,1-2H2,(H,9,10)
• InChIKey: UEJBXPFOGSMAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)morpholin-3-one
• IUPAC Traditional name: 5-(trifluoromethyl)morpholin-3-one
• Synonyms: 5-(trifluoromethyl)morpholin-3-one

Database IDs

• MDL Number: MFCD18250293
• PubChem SID: 164335454
• PubChem CID: 54595323

CALCULATED PROPERTIES

• Acid pKa: 7.164297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14563124
• LogD (pH = 7.4): -0.49426115
• Log P: -0.13739544
• Molar Refractivity: 28.9673 cm^3
• Polarizability: 10.981179 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%; 98%