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

C8H6Cl3F3O3 — CID 54436631

IUPAC1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione
SMILESCCOC=C(C(=O)C(F)(F)F)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3F3O3/c1-2-17-3-4(5(15)7(9,10)11)6(16)8(12,13)14/h3H,2H2,1H3
InChIKeyWLEQRVIEVUPVSQ-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.98
Rot. Bonds4

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

1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione (PubChem CID 54436631) has the molecular formula C8H6Cl3F3O3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione.

Molecular Properties

Compound Name1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione
PubChem CID54436631
Molecular FormulaC8H6Cl3F3O3
Molecular Weight313.49 g/mol
Exact Mass311.93
IUPAC Name1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione
SMILESCCOC=C(C(=O)C(F)(F)F)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3F3O3/c1-2-17-3-4(5(15)7(9,10)11)6(16)8(12,13)14/h3H,2H2,1H3
InChIKeyWLEQRVIEVUPVSQ-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.98
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 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione?
The IUPAC name of 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione (CID 54436631) is 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione.
What is the SMILES notation for 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione?
The canonical SMILES for 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione is CCOC=C(C(=O)C(F)(F)F)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione?
The InChIKey is WLEQRVIEVUPVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3F3O3/c1-2-17-3-4(5(15)7(9,10)11)6(16)8(12,13)14/h3H,2H2,1H3.
What are the key properties of 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione?
1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione has a molecular weight of 313.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-(ethoxymethylidene)-5,5,5-trifluoropentane-2,4-dione is sourced from PubChem (CID 54436631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).