5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C8H7FO3 — CID 14008251

IUPAC5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(F)=CCC12
InChIInChI=1S/C8H7FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1,5-6H,2-3H2
InChIKeyPYTOTGHZCZBCAE-UHFFFAOYSA-N
MW170.14 g/mol
LogP0.95
Rot. Bonds

About 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 14008251) has the molecular formula C8H7FO3 and a molecular weight of 170.14 g/mol. Its IUPAC name is 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID14008251
Molecular FormulaC8H7FO3
Molecular Weight170.14 g/mol
Exact Mass170.04
IUPAC Name5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(F)=CCC12
InChIInChI=1S/C8H7FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1,5-6H,2-3H2
InChIKeyPYTOTGHZCZBCAE-UHFFFAOYSA-N
XLogP0.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

Tetrahydrophthalic anhydride
CID 6810
Tetrahydrophthalic anhydride, cis-
CID 98495
Methyltetrahydrophthalic anhydride
CID 198243
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
4-Methyltetrahydrophthalic anhydride, cis-
CID 11953727
5-Chloro-3a,4,7,7a-tetrahydro-1,3-isobenzofurandione
CID 85765
(3aS,7aR)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10953585
cis-8-Oxabicyclo[4.3.0]non-3-en-9-one
CID 11768642
trans-1,2,3,6-Tetrahydrophthalic anhydride
CID 9496807
3a,4,5,7a-Tetrahydro-2-benzofuran-1,3-dione
CID 12726601
cis-1,2,3,6-Tetrahydro-4-methylphthalic anhydride
CID 74330

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 14008251) is 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC(F)=CCC12.
What is the InChIKey of 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is PYTOTGHZCZBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1,5-6H,2-3H2.
What are the key properties of 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 170.14 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 14008251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).