5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol

C11H8ClF12NO2 — CID 10026741

IUPAC5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol
SMILESCCC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1
InChIInChI=1S/C11H8ClF12NO2/c1-2-4-3-5(26,27-25-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(12,23)24/h26H,2-3H2,1H3
InChIKeyBHJDNPNERZKZTK-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.87
Rot. Bonds7

About 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol

5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol (PubChem CID 10026741) has the molecular formula C11H8ClF12NO2 and a molecular weight of 449.62 g/mol. Its IUPAC name is 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol
PubChem CID10026741
Molecular FormulaC11H8ClF12NO2
Molecular Weight449.62 g/mol
Exact Mass449.01
IUPAC Name5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol
SMILESCCC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1
InChIInChI=1S/C11H8ClF12NO2/c1-2-4-3-5(26,27-25-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(12,23)24/h26H,2-3H2,1H3
InChIKeyBHJDNPNERZKZTK-UHFFFAOYSA-N
XLogP4.87
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-ethyl-4H-1,2-oxazol-5-ol
CID 9975133
5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 10065557
5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 10252436
[5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-yl]oxy-trimethylsilane
CID 10346141

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol (CID 10026741) is 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol is CCC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1.
What is the InChIKey of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol?
The InChIKey is BHJDNPNERZKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF12NO2/c1-2-4-3-5(26,27-25-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(12,23)24/h26H,2-3H2,1H3.
What are the key properties of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol?
5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol has a molecular weight of 449.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 10026741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).