5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carbaldehyde

• ChemBase ID: 95144
• Molecular Formular: C13H6F6O2
• Molecular Mass: 308.1759592
• Monoisotopic Mass: 308.02719875
• SMILES: o1c(ccc1C=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H6F6O2/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-2-1-10(6-20)21-11/h1-6H
• InChIKey: LVHIVPKNRURKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[3,5-Bis(trifluoromethyl)phenyl]furan-2-carboxaldehyde 97%

Database IDs

• MDL Number: MFCD00173833
• PubChem SID: 162081794
• PubChem CID: 737210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.068918
• LogD (pH = 7.4): 4.068918
• Log P: 4.068918
• Molar Refractivity: 61.994 cm^3
• Polarizability: 22.596922 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant