3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one

C12H6F6O2 — CID 24826040

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2C(F)(F)F)CO1
InChIInChI=1S/C12H6F6O2/c13-11(14,15)7-1-2-8(6-3-10(19)20-5-6)9(4-7)12(16,17)18/h1-4H,5H2
InChIKeyQBAQLHMREBHMOO-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.66
Rot. Bonds1

About 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one

3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one (PubChem CID 24826040) has the molecular formula C12H6F6O2 and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one
PubChem CID24826040
Molecular FormulaC12H6F6O2
Molecular Weight296.17 g/mol
Exact Mass296.03
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2C(F)(F)F)CO1
InChIInChI=1S/C12H6F6O2/c13-11(14,15)7-1-2-8(6-3-10(19)20-5-6)9(4-7)12(16,17)18/h1-4H,5H2
InChIKeyQBAQLHMREBHMOO-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one (CID 24826040) is 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one is O=C1C=C(c2ccc(C(F)(F)F)cc2C(F)(F)F)CO1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one?
The InChIKey is QBAQLHMREBHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6O2/c13-11(14,15)7-1-2-8(6-3-10(19)20-5-6)9(4-7)12(16,17)18/h1-4H,5H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one?
3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one has a molecular weight of 296.17 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-2H-furan-5-one is sourced from PubChem (CID 24826040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).