5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carbaldehyde

• ChemBase ID: 25875
• Molecular Formular: C13H9F3O3
• Molecular Mass: 270.2039696
• Monoisotopic Mass: 270.05037881
• SMILES: C(c1cc(OCc2oc(cc2)C=O)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O3/c14-13(15,16)9-2-1-3-10(6-9)18-8-12-5-4-11(7-17)19-12/h1-7H,8H2
• InChIKey: GMYVPUMUYINXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carbaldehyde
• Synonyms: 5-{[3-(Trifluoromethyl)phenoxy]methyl}-2-furaldehyde

Database IDs

• MDL Number: MFCD02253743
• PubChem SID: 160989182
• PubChem CID: 3603021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1106462
• LogD (pH = 7.4): 3.1106462
• Log P: 3.1106462
• Molar Refractivity: 61.9599 cm^3
• Polarizability: 22.4443 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false