3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C12H8F6O6 — CID 162043953

IUPAC3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C4F6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h1,3,5-6H,2,4H2;
InChIKeyYXQJUGAILCYAGK-UHFFFAOYSA-N
MW362.18 g/mol
LogP1.83
Rot. Bonds

About 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 162043953) has the molecular formula C12H8F6O6 and a molecular weight of 362.18 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID162043953
Molecular FormulaC12H8F6O6
Molecular Weight362.18 g/mol
Exact Mass362.02
IUPAC Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C4F6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h1,3,5-6H,2,4H2;
InChIKeyYXQJUGAILCYAGK-UHFFFAOYSA-N
XLogP1.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 162043953) is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C1OC(=O)C2CCC=CC12.
What is the InChIKey of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is YXQJUGAILCYAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C4F6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h1,3,5-6H,2,4H2;.
What are the key properties of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 362.18 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 162043953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).