3-butyl-4-fluorofuran-2,5-dione

C8H9FO3 — CID 139763545

IUPAC3-butyl-4-fluorofuran-2,5-dione
SMILESCCCCC1=C(F)C(=O)OC1=O
InChIInChI=1S/C8H9FO3/c1-2-3-4-5-6(9)8(11)12-7(5)10/h2-4H2,1H3
InChIKeyRRRVOMRMQIBNLX-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.48
Rot. Bonds3

About 3-butyl-4-fluorofuran-2,5-dione

3-butyl-4-fluorofuran-2,5-dione (PubChem CID 139763545) has the molecular formula C8H9FO3 and a molecular weight of 172.16 g/mol. Its IUPAC name is 3-butyl-4-fluorofuran-2,5-dione.

Molecular Properties

Compound Name3-butyl-4-fluorofuran-2,5-dione
PubChem CID139763545
Molecular FormulaC8H9FO3
Molecular Weight172.16 g/mol
Exact Mass172.05
IUPAC Name3-butyl-4-fluorofuran-2,5-dione
SMILESCCCCC1=C(F)C(=O)OC1=O
InChIInChI=1S/C8H9FO3/c1-2-3-4-5-6(9)8(11)12-7(5)10/h2-4H2,1H3
InChIKeyRRRVOMRMQIBNLX-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butyl-4-fluorofuran-2,5-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

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
2-Hexyl-3-methylmaleic anhydride
CID 11127184
3-Methyl-4-propyl-2,5-furandione
CID 580987
3-butyl-2(5H)-furanone
CID 11768654
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3,4-Hexanofuran-2,5-dione
CID 88024514
3-Methyl-4-pentylfuran-2,5-dione
CID 76319690
Ficifuranone A
CID 139584106
3-Butyl-4-methylfuran-2,5-dione
CID 298846
Ethyl cyclopent-1-enecarboxylate
CID 275610
2,5-Furandione, 3-butyl-
CID 11030038
1-Cyclopentene-1-carboxylic acid, 2-methyl-, methyl ester
CID 11829529

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-fluorofuran-2,5-dione?
The IUPAC name of 3-butyl-4-fluorofuran-2,5-dione (CID 139763545) is 3-butyl-4-fluorofuran-2,5-dione.
What is the SMILES notation for 3-butyl-4-fluorofuran-2,5-dione?
The canonical SMILES for 3-butyl-4-fluorofuran-2,5-dione is CCCCC1=C(F)C(=O)OC1=O.
What is the InChIKey of 3-butyl-4-fluorofuran-2,5-dione?
The InChIKey is RRRVOMRMQIBNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-2-3-4-5-6(9)8(11)12-7(5)10/h2-4H2,1H3.
What are the key properties of 3-butyl-4-fluorofuran-2,5-dione?
3-butyl-4-fluorofuran-2,5-dione has a molecular weight of 172.16 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-fluorofuran-2,5-dione is sourced from PubChem (CID 139763545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).