(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione

C8H7Cl3F2O3 — CID 137441610

IUPAC(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione
SMILESCCO/C=C(\C(=O)C(F)F)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3F2O3/c1-2-16-3-4(5(14)7(12)13)6(15)8(9,10)11/h3,7H,2H2,1H3/b4-3+
InChIKeyRSRMDBHKKFTSGA-ONEGZZNKSA-N
MW295.50 g/mol
LogP2.68
Rot. Bonds5

About (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione

(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione (PubChem CID 137441610) has the molecular formula C8H7Cl3F2O3 and a molecular weight of 295.50 g/mol. Its IUPAC name is (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione.

Molecular Properties

Compound Name(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione
PubChem CID137441610
Molecular FormulaC8H7Cl3F2O3
Molecular Weight295.50 g/mol
Exact Mass293.94
IUPAC Name(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione
SMILESCCO/C=C(\C(=O)C(F)F)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3F2O3/c1-2-16-3-4(5(14)7(12)13)6(15)8(9,10)11/h3,7H,2H2,1H3/b4-3+
InChIKeyRSRMDBHKKFTSGA-ONEGZZNKSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 52.68
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 (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione?
The IUPAC name of (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione (CID 137441610) is (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione.
What is the SMILES notation for (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione?
The canonical SMILES for (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione is CCO/C=C(\C(=O)C(F)F)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione?
The InChIKey is RSRMDBHKKFTSGA-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H7Cl3F2O3/c1-2-16-3-4(5(14)7(12)13)6(15)8(9,10)11/h3,7H,2H2,1H3/b4-3+.
What are the key properties of (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione?
(3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione has a molecular weight of 295.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trichloro-3-(ethoxymethylidene)-5,5-difluoropentane-2,4-dione is sourced from PubChem (CID 137441610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).