3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C12H2F6O6 — CID 54340577

IUPAC3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1OC(=O)C2(C(F)(F)F)C=C3C(=O)OC(=O)C3(C(F)(F)F)C=C12
InChIInChI=1S/C12H2F6O6/c13-11(14,15)9-1-3-5(19)23-8(22)10(3,12(16,17)18)2-4(9)6(20)24-7(9)21/h1-2H
InChIKeyTYQWGJDWSCEQIP-UHFFFAOYSA-N
MW356.13 g/mol
LogP1.12
Rot. Bonds

About 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 54340577) has the molecular formula C12H2F6O6 and a molecular weight of 356.13 g/mol. Its IUPAC name is 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID54340577
Molecular FormulaC12H2F6O6
Molecular Weight356.13 g/mol
Exact Mass355.98
IUPAC Name3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1OC(=O)C2(C(F)(F)F)C=C3C(=O)OC(=O)C3(C(F)(F)F)C=C12
InChIInChI=1S/C12H2F6O6/c13-11(14,15)9-1-3-5(19)23-8(22)10(3,12(16,17)18)2-4(9)6(20)24-7(9)21/h1-2H
InChIKeyTYQWGJDWSCEQIP-UHFFFAOYSA-N
XLogP1.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 54340577) is 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is O=C1OC(=O)C2(C(F)(F)F)C=C3C(=O)OC(=O)C3(C(F)(F)F)C=C12.
What is the InChIKey of 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is TYQWGJDWSCEQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F6O6/c13-11(14,15)9-1-3-5(19)23-8(22)10(3,12(16,17)18)2-4(9)6(20)24-7(9)21/h1-2H.
What are the key properties of 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 356.13 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 54340577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).