3-(2-fluorophenoxy)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 230151
• Molecular Formular: C16H8F4O4
• Molecular Mass: 340.2259328
• Monoisotopic Mass: 340.03587162
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1c(F)cccc1)C(F)(F)F
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1F)C(F)(F)F
• InChI: InChI=1S/C16H8F4O4/c17-10-3-1-2-4-11(10)23-14-13(22)9-6-5-8(21)7-12(9)24-15(14)16(18,19)20/h1-7,21H
• InChIKey: BHKGZFCTXDOADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-fluorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• Synonyms: 3-(2-Fluoro-phenoxy)-7-hydroxy-2-trifluoromethyl-chromen-4-one

Database IDs

• MDL Number: MFCD02115865
• PubChem SID: 164286061
• PubChem CID: 5408596

CALCULATED PROPERTIES

• Acid pKa: 6.2853775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8005946
• LogD (pH = 7.4): 2.7580073
• Log P: 3.8660064
• Molar Refractivity: 76.2333 cm^3
• Polarizability: 27.535221 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%