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

• ChemBase ID: 282891
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C1(C(F)(F)F)OC(C(=O)NC1)C
• Canonical SMILES: O=C1NCC(OC1C)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c1-3-5(11)10-2-4(12-3)6(7,8)9/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: CKSGZJRFOAFLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602429
• PubChem SID: 180668422
• PubChem CID: 73994585

CALCULATED PROPERTIES

• Log P: 0.4313688
• Molar Refractivity: 33.4612 cm^3
• Polarizability: 12.717438 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.260846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43136212
• LogD (pH = 7.4): 0.43083912

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.775

Product Information

• Purity: 95%