2-(3,5-difluorophenyl)-3,5-dimethylmorpholin-2-ol

• ChemBase ID: 128210
• Molecular Formular: C12H15F2NO2
• Molecular Mass: 243.2498064
• Monoisotopic Mass: 243.10708517
• SMILES: c1c(F)cc(F)cc1C1(O)OCC(C)NC1C
• Canonical SMILES: CC1NC(C)COC1(O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3
• InChIKey: OZGPVYJHWWPEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-3,5-dimethylmorpholin-2-ol
• IUPAC Traditional name: manifaxine
• Synonyms: Manifaxine

Database IDs

• CAS Number: 135306-39-7
• PubChem SID: 162222519
• PubChem CID: 6433078; 60829
• Unique Ingredient Identifier: J8IE53G2IV
• Wikipedia Title: Manifaxine

CALCULATED PROPERTIES

• Acid pKa: 10.625053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42224652
• LogD (pH = 7.4): 2.0021102
• Log P: 2.301731
• Molar Refractivity: 58.7884 cm^3
• Polarizability: 22.900457 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true