3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one

C11H5F3O3 — CID 2760789

IUPAC3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one
SMILESO=C1OC(=CC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C11H5F3O3/c12-11(13,14)9(15)5-8-6-3-1-2-4-7(6)10(16)17-8/h1-5H
InChIKeyYPPHWYWACBIARZ-UHFFFAOYSA-N
MW242.15 g/mol
LogP2.33
Rot. Bonds1

About 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one

3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one (PubChem CID 2760789) has the molecular formula C11H5F3O3 and a molecular weight of 242.15 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one
PubChem CID2760789
Molecular FormulaC11H5F3O3
Molecular Weight242.15 g/mol
Exact Mass242.02
IUPAC Name3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one
SMILESO=C1OC(=CC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C11H5F3O3/c12-11(13,14)9(15)5-8-6-3-1-2-4-7(6)10(16)17-8/h1-5H
InChIKeyYPPHWYWACBIARZ-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one?
The IUPAC name of 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one (CID 2760789) is 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one.
What is the SMILES notation for 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one?
The canonical SMILES for 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one is O=C1OC(=CC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one?
The InChIKey is YPPHWYWACBIARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3O3/c12-11(13,14)9(15)5-8-6-3-1-2-4-7(6)10(16)17-8/h1-5H.
What are the key properties of 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one?
3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one has a molecular weight of 242.15 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one is sourced from PubChem (CID 2760789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).