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

C19H8F3NO5 — CID 71545162

IUPAC3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H8F3NO5/c20-19(21,22)18-13(9-4-3-5-10(8-9)23(26)27)14-15(24)11-6-1-2-7-12(11)16(25)17(14)28-18/h1-8H
InChIKeyUUMMWFJCLDRMAN-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.65
Rot. Bonds2

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

3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 71545162) has the molecular formula C19H8F3NO5 and a molecular weight of 387.27 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID71545162
Molecular FormulaC19H8F3NO5
Molecular Weight387.27 g/mol
Exact Mass387.04
IUPAC Name3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H8F3NO5/c20-19(21,22)18-13(9-4-3-5-10(8-9)23(26)27)14-15(24)11-6-1-2-7-12(11)16(25)17(14)28-18/h1-8H
InChIKeyUUMMWFJCLDRMAN-UHFFFAOYSA-N
XLogP4.65
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde
CID 71545324
2-(3-nitrophenyl)naphthalene-1,4-dione
CID 125480138
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
CID 14592583
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
formic acid;1-nitro-3-phenylbenzene
CID 158057338
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 142659202
2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one
CID 10015845
CID 66849213
CID 66849213

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (CID 71545162) is 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is UUMMWFJCLDRMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F3NO5/c20-19(21,22)18-13(9-4-3-5-10(8-9)23(26)27)14-15(24)11-6-1-2-7-12(11)16(25)17(14)28-18/h1-8H.
What are the key properties of 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 387.27 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 71545162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).