3-(trifluoromethyl)morpholine hydrochloride

• ChemBase ID: 278117
• Molecular Formular: C5H9ClF3NO
• Molecular Mass: 191.5792696
• Monoisotopic Mass: 191.03247625
• SMILES: C(C1NCCOC1)(F)(F)F.Cl
• Canonical SMILES: FC(C1NCCOC1)(F)F.Cl
• InChI: InChI=1S/C5H8F3NO.ClH/c6-5(7,8)4-3-10-2-1-9-4;/h4,9H,1-3H2;1H
• InChIKey: OHFRHIUJBMHGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-13-2
• MDL Number: MFCD13189489
• PubChem SID: 164334027
• PubChem CID: 54594823

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

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%; 98%