ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate

C11H10ClF6NO3 — CID 11291159

IUPACethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)noc1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H10ClF6NO3/c1-3-5-6(8(20)21-4-2)7(22-19-5)9(13,14)10(15,16)11(12,17)18/h3-4H2,1-2H3
InChIKeyGZCAOHICIJVVAS-UHFFFAOYSA-N
MW353.65 g/mol
LogP3.97
Rot. Bonds6

About ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate

ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate (PubChem CID 11291159) has the molecular formula C11H10ClF6NO3 and a molecular weight of 353.65 g/mol. Its IUPAC name is ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate
PubChem CID11291159
Molecular FormulaC11H10ClF6NO3
Molecular Weight353.65 g/mol
Exact Mass353.03
IUPAC Nameethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)noc1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H10ClF6NO3/c1-3-5-6(8(20)21-4-2)7(22-19-5)9(13,14)10(15,16)11(12,17)18/h3-4H2,1-2H3
InChIKeyGZCAOHICIJVVAS-UHFFFAOYSA-N
XLogP3.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.65
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate (CID 11291159) is ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(CC)noc1C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate?
The InChIKey is GZCAOHICIJVVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF6NO3/c1-3-5-6(8(20)21-4-2)7(22-19-5)9(13,14)10(15,16)11(12,17)18/h3-4H2,1-2H3.
What are the key properties of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate?
ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate has a molecular weight of 353.65 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11291159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).