3-(trifluoromethyl)morpholine

• ChemBase ID: 278102
• Molecular Formular: C5H8F3NO
• Molecular Mass: 155.1183296
• Monoisotopic Mass: 155.05579854
• SMILES: C(C1NCCOC1)(F)(F)F
• Canonical SMILES: FC(C1NCCOC1)(F)F
• InChI: InChI=1S/C5H8F3NO/c6-5(7,8)4-3-10-2-1-9-4/h4,9H,1-3H2
• InChIKey: QLADYDPROMQLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)morpholine
• IUPAC Traditional name: 3-(trifluoromethyl)morpholine
• Synonyms: 3-(trifluoromethyl)morpholine

Database IDs

• MDL Number: MFCD18250297
• PubChem SID: 164334012
• PubChem CID: 50989382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59879714
• LogD (pH = 7.4): 0.6034251
• Log P: 0.6034844
• Molar Refractivity: 28.8882 cm^3
• Polarizability: 11.038591 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%; 98%