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

C8H9ClF2O3 — CID 19074090

IUPAC(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
SMILESCCO/C=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/b6-4+
InChIKeyOXOAXTGYKYPNJM-GQCTYLIASA-N
MW226.61 g/mol
LogP1.90
Rot. Bonds5

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

(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione (PubChem CID 19074090) has the molecular formula C8H9ClF2O3 and a molecular weight of 226.61 g/mol. Its IUPAC name is (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione.

Molecular Properties

Compound Name(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
PubChem CID19074090
Molecular FormulaC8H9ClF2O3
Molecular Weight226.61 g/mol
Exact Mass226.02
IUPAC Name(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
SMILESCCO/C=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/b6-4+
InChIKeyOXOAXTGYKYPNJM-GQCTYLIASA-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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Related Compounds

2,4-Pentanedione, 3-(ethoxymethylene)-1,1,1-trifluoro-
CID 4460492
3-(Ethoxymethylene)1,1,1-trifluropentan-2,4-dione
CID 6115942
(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoro-5,5-dimethylhexane-2,4-dione
CID 19074099
(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione
CID 21807111
1-Chloro-1,1-difluoro-5,5-dimethyl-3-ethoxymethylene-2,4-hexanedione
CID 54039119
1-Choro-1,1-difluoro-3-ethoxymethylene-2,4-pentanedione
CID 54174825
1,1,1-Trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione
CID 54436631
1,1,5,5-Tetrafluoro-1,5-dichloro-3-(isobutoxymethylene)-2,4-pentanedione
CID 101771673
(3E)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
CID 137441606
(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione
CID 137441610
(3Z)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione
CID 137454221
(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
CID 137454226

Frequently Asked Questions

What is the IUPAC name of (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
The IUPAC name of (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione (CID 19074090) is (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione.
What is the SMILES notation for (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
The canonical SMILES for (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione is CCO/C=C(\C(C)=O)C(=O)C(F)(F)Cl.
What is the InChIKey of (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
The InChIKey is OXOAXTGYKYPNJM-GQCTYLIASA-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/b6-4+.
What are the key properties of (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione?
(3E)-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 (3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione is sourced from PubChem (CID 19074090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).