3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

C20H8BrF3O4 — CID 3337957

IUPAC3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H8BrF3O4/c21-10-7-5-9(6-8-10)15(25)14-13-16(26)11-3-1-2-4-12(11)17(27)18(13)28-19(14)20(22,23)24/h1-8H
InChIKeyXLJDHEVMPVESPF-UHFFFAOYSA-N
MW449.18 g/mol
LogP5.07
Rot. Bonds2

About 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 3337957) has the molecular formula C20H8BrF3O4 and a molecular weight of 449.18 g/mol. Its IUPAC name is 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID3337957
Molecular FormulaC20H8BrF3O4
Molecular Weight449.18 g/mol
Exact Mass447.96
IUPAC Name3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H8BrF3O4/c21-10-7-5-9(6-8-10)15(25)14-13-16(26)11-3-1-2-4-12(11)17(27)18(13)28-19(14)20(22,23)24/h1-8H
InChIKeyXLJDHEVMPVESPF-UHFFFAOYSA-N
XLogP5.07
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.18
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (CID 3337957) is 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is XLJDHEVMPVESPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8BrF3O4/c21-10-7-5-9(6-8-10)15(25)14-13-16(26)11-3-1-2-4-12(11)17(27)18(13)28-19(14)20(22,23)24/h1-8H.
What are the key properties of 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 449.18 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 3337957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).