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

C10H8ClF6NO3 — CID 23236712

IUPACethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H8ClF6NO3/c1-3-20-7(19)5-4(2)18-21-6(5)8(12,13)9(14,15)10(11,16)17/h3H2,1-2H3
InChIKeyKPRCUTXTPWUAAB-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.72
Rot. Bonds5

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

ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 23236712) has the molecular formula C10H8ClF6NO3 and a molecular weight of 339.62 g/mol. Its IUPAC name is ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID23236712
Molecular FormulaC10H8ClF6NO3
Molecular Weight339.62 g/mol
Exact Mass339.01
IUPAC Nameethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H8ClF6NO3/c1-3-20-7(19)5-4(2)18-21-6(5)8(12,13)9(14,15)10(11,16)17/h3H2,1-2H3
InChIKeyKPRCUTXTPWUAAB-UHFFFAOYSA-N
XLogP3.72
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 53.72
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-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate (CID 23236712) is ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C)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-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is KPRCUTXTPWUAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF6NO3/c1-3-20-7(19)5-4(2)18-21-6(5)8(12,13)9(14,15)10(11,16)17/h3H2,1-2H3.
What are the key properties of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 339.62 g/mol, XLogP of 3.72, 5 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-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 23236712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).