[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 101385
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: C(c1cc(c(N2CCOCC2)cc1)CO)(F)(F)F
• Canonical SMILES: OCc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO2/c13-12(14,15)10-1-2-11(9(7-10)8-17)16-3-5-18-6-4-16/h1-2,7,17H,3-6,8H2
• InChIKey: KYVJYGRFMSNHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
• Synonyms: [2-morpholino-5-(trifluoromethyl)phenyl]methanol

Database IDs

• CAS Number: 886851-51-0
• MDL Number: MFCD09025885
• PubChem SID: 162087966
• PubChem CID: 18525883

CALCULATED PROPERTIES

• Acid pKa: 14.846344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9732871
• LogD (pH = 7.4): 1.9732879
• Log P: 1.9732879
• Molar Refractivity: 62.3507 cm^3
• Polarizability: 22.449413 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%