5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione

C15H7F3O3 — CID 89288630

IUPAC5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C15H7F3O3/c16-15(17,18)10-4-1-8(2-5-10)9-3-6-11-12(7-9)14(20)21-13(11)19/h1-7H
InChIKeyOSUGOWPYWSEDIU-UHFFFAOYSA-N
MW292.21 g/mol
LogP3.68
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione

5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione (PubChem CID 89288630) has the molecular formula C15H7F3O3 and a molecular weight of 292.21 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
PubChem CID89288630
Molecular FormulaC15H7F3O3
Molecular Weight292.21 g/mol
Exact Mass292.03
IUPAC Name5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C15H7F3O3/c16-15(17,18)10-4-1-8(2-5-10)9-3-6-11-12(7-9)14(20)21-13(11)19/h1-7H
InChIKeyOSUGOWPYWSEDIU-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 44717331
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
CID 14438321
5-thiophen-2-yl-2-benzofuran-1,3-dione
CID 16768871
5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
CID 118000599
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 14597982
5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 102360830
5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 163589367
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 131738135
5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione
CID 88865794
4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159533939

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione (CID 89288630) is 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione?
The InChIKey is OSUGOWPYWSEDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3O3/c16-15(17,18)10-4-1-8(2-5-10)9-3-6-11-12(7-9)14(20)21-13(11)19/h1-7H.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione?
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione has a molecular weight of 292.21 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 89288630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).