1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione

C8H9ClF2O3 — CID 54174825

IUPAC1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
SMILESCCOC=C(C(C)=O)C(=O)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2O3/c1-3-14-4-6(5(2)12)7(13)8(9,10)11/h4H,3H2,1-2H3
InChIKeyOXOAXTGYKYPNJM-UHFFFAOYSA-N
MW226.61 g/mol
LogP1.90
Rot. Bonds5

About 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione

1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione (PubChem CID 54174825) has the molecular formula C8H9ClF2O3 and a molecular weight of 226.61 g/mol. Its IUPAC name is 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione.

Molecular Properties

Compound Name1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
PubChem CID54174825
Molecular FormulaC8H9ClF2O3
Molecular Weight226.61 g/mol
Exact Mass226.02
IUPAC Name1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
SMILESCCOC=C(C(C)=O)C(=O)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2O3/c1-3-14-4-6(5(2)12)7(13)8(9,10)11/h4H,3H2,1-2H3
InChIKeyOXOAXTGYKYPNJM-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
The IUPAC name of 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione (CID 54174825) is 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione.
What is the SMILES notation for 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
The canonical SMILES for 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione is CCOC=C(C(C)=O)C(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
The InChIKey is OXOAXTGYKYPNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2O3/c1-3-14-4-6(5(2)12)7(13)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione has a molecular weight of 226.61 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione is sourced from PubChem (CID 54174825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).