3-ethoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde

• ChemBase ID: 26090
• Molecular Formular: C17H15F3O3
• Molecular Mass: 324.2944096
• Monoisotopic Mass: 324.097329
• SMILES: C(c1cc(COc2c(cc(C=O)cc2)OCC)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3O3/c1-2-22-16-9-12(10-21)6-7-15(16)23-11-13-4-3-5-14(8-13)17(18,19)20/h3-10H,2,11H2,1H3
• InChIKey: OKPCQZKNTMMGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• Synonyms: 3-Ethoxy-4-{[3-(trifluoromethyl)benzyl]-oxy}benzaldehyde

Database IDs

• MDL Number: MFCD03422473
• PubChem SID: 160989397
• PubChem CID: 17370882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.329535
• LogD (pH = 7.4): 4.329535
• Log P: 4.329535
• Molar Refractivity: 80.9033 cm^3
• Polarizability: 29.759935 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false