4-[(3,5-difluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 96507
• Molecular Formular: C14H10F2O2
• Molecular Mass: 248.2248064
• Monoisotopic Mass: 248.064886
• SMILES: O=Cc1ccc(cc1)OCc1cc(cc(c1)F)F
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cc(F)cc(c1)F
• InChI: InChI=1S/C14H10F2O2/c15-12-5-11(6-13(16)7-12)9-18-14-3-1-10(8-17)2-4-14/h1-8H,9H2
• InChIKey: FPPHFHASSCUGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-difluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(3,5-difluorophenyl)methoxy]benzaldehyde
• Synonyms: 4-[(3,5-difluorobenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD00278356
• PubChem SID: 162083156
• PubChem CID: 2781622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5379539
• LogD (pH = 7.4): 3.5379539
• Log P: 3.5379539
• Molar Refractivity: 64.1506 cm^3
• Polarizability: 23.699621 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true