4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione

C12F12O3 — CID 158784176

IUPAC4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F
InChIInChI=1S/C12F12O3/c13-9(14,15)3-1-2(8(26)27-7(1)25)4(10(16,17)18)6(12(22,23)24)5(3)11(19,20)21
InChIKeyIRLRCLYWZJJMTK-UHFFFAOYSA-N
MW420.11 g/mol
LogP5.07
Rot. Bonds

About 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione

4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione (PubChem CID 158784176) has the molecular formula C12F12O3 and a molecular weight of 420.11 g/mol. Its IUPAC name is 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione
PubChem CID158784176
Molecular FormulaC12F12O3
Molecular Weight420.11 g/mol
Exact Mass419.97
IUPAC Name4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F
InChIInChI=1S/C12F12O3/c13-9(14,15)3-1-2(8(26)27-7(1)25)4(10(16,17)18)6(12(22,23)24)5(3)11(19,20)21
InChIKeyIRLRCLYWZJJMTK-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.11
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione (CID 158784176) is 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F.
What is the InChIKey of 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione?
The InChIKey is IRLRCLYWZJJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F12O3/c13-9(14,15)3-1-2(8(26)27-7(1)25)4(10(16,17)18)6(12(22,23)24)5(3)11(19,20)21.
What are the key properties of 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione?
4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione has a molecular weight of 420.11 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrakis(trifluoromethyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 158784176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).