5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde

• ChemBase ID: 96606
• Molecular Formular: C12H6F4O2
• Molecular Mass: 258.1684528
• Monoisotopic Mass: 258.03039231
• SMILES: o1c(ccc1C=O)c1cc(c(cc1)F)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C12H6F4O2/c13-10-3-1-7(5-9(10)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
• InChIKey: CBNXGQUIJRGZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2-furaldehyde

Database IDs

• CAS Number: 306936-05-0
• MDL Number: MFCD01571138
• PubChem SID: 162083255
• PubChem CID: 2781788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3337717
• LogD (pH = 7.4): 3.3337717
• Log P: 3.3337717
• Molar Refractivity: 56.2367 cm^3
• Polarizability: 20.942102 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%