5-[3-(trifluoromethoxy)phenyl]furan-2-carbaldehyde

• ChemBase ID: 96360
• Molecular Formular: C12H7F3O3
• Molecular Mass: 256.1773896
• Monoisotopic Mass: 256.03472874
• SMILES: o1c(ccc1C=O)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C12H7F3O3/c13-12(14,15)18-9-3-1-2-8(6-9)11-5-4-10(7-16)17-11/h1-7H
• InChIKey: GRDQKUCGIZQOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[3-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[3-(Trifluoromethoxy)phenyl]-2-furaldehyde

Database IDs

• CAS Number: 306935-96-6
• MDL Number: MFCD02216447
• PubChem SID: 162083009
• PubChem CID: 737183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7443328
• LogD (pH = 7.4): 3.7443328
• Log P: 3.7443328
• Molar Refractivity: 53.1169 cm^3
• Polarizability: 21.877527 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true