1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione

C10H9F3O3 — CID 139769365

IUPAC1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCc1ccoc1C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-2-6-3-4-16-9(6)7(14)5-8(15)10(11,12)13/h3-4H,2,5H2,1H3
InChIKeyNRLWIVOSQFCLIR-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.55
Rot. Bonds4

About 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione

1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 139769365) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID139769365
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCc1ccoc1C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-2-6-3-4-16-9(6)7(14)5-8(15)10(11,12)13/h3-4H,2,5H2,1H3
InChIKeyNRLWIVOSQFCLIR-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione (CID 139769365) is 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione is CCc1ccoc1C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is NRLWIVOSQFCLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-2-6-3-4-16-9(6)7(14)5-8(15)10(11,12)13/h3-4H,2,5H2,1H3.
What are the key properties of 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 234.17 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 139769365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).