[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

C13H14ClF12NO2Si — CID 10346141

IUPAC[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
SMILESCC1=NOC(O[Si](C)(C)C)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1
InChIInChI=1S/C13H14ClF12NO2Si/c1-6-5-7(28-27-6,29-30(2,3)4)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(14,25)26/h5H2,1-4H3
InChIKeyKIOPMUWBSPLUTN-UHFFFAOYSA-N
MW507.78 g/mol
LogP6.34
Rot. Bonds8

About [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

[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 (PubChem CID 10346141) has the molecular formula C13H14ClF12NO2Si and a molecular weight of 507.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10346141
Molecular FormulaC13H14ClF12NO2Si
Molecular Weight507.78 g/mol
Exact Mass507.03
IUPAC Name[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
SMILESCC1=NOC(O[Si](C)(C)C)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1
InChIInChI=1S/C13H14ClF12NO2Si/c1-6-5-7(28-27-6,29-30(2,3)4)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(14,25)26/h5H2,1-4H3
InChIKeyKIOPMUWBSPLUTN-UHFFFAOYSA-N
XLogP6.34
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
[5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-yl]oxy-trimethylsilane
CID 10098228
[5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-methyl-4H-1,2-oxazol-5-yl]oxy-trimethylsilane
CID 10431546
[5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-ethyl-4H-1,2-oxazol-5-yl]oxy-trimethylsilane
CID 10432336

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-methyl-4H-1,2-oxazol-5-yl]oxy-trimethylsilane?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=NOC(O[Si](C)(C)C)(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-methyl-4H-1,2-oxazol-5-yl]oxy-trimethylsilane?
The InChIKey is KIOPMUWBSPLUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF12NO2Si/c1-6-5-7(28-27-6,29-30(2,3)4)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(14,25)26/h5H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 507.78 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 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-methyl-4H-1,2-oxazol-5-yl]oxy-trimethylsilane is sourced from PubChem (CID 10346141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).