2-(morpholin-4-yl)-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 101384
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: C(c1cc(c(N2CCOCC2)cc1)C=O)(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)10-1-2-11(9(7-10)8-17)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2
• InChIKey: DIQGXZKPOSSQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
• Synonyms: 2-morpholino-5-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 886851-50-9
• MDL Number: MFCD09025884
• PubChem SID: 162087965
• PubChem CID: 18525882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.45314
• LogD (pH = 7.4): 2.45314
• Log P: 2.45314
• Molar Refractivity: 62.1188 cm^3
• Polarizability: 21.90952 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%