(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate

C6H4F8N2O6 — CID 139201473

IUPAC(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
SMILESO=[N+]([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[N+](=O)[O-]
InChIInChI=1S/C6H4F8N2O6/c7-3(8,1-21-15(17)18)5(11,12)6(13,14)4(9,10)2-22-16(19)20/h1-2H2
InChIKeyMOJZFXHVORVHFF-UHFFFAOYSA-N
MW352.09 g/mol
LogP1.94
Rot. Bonds9

About (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate

(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate (PubChem CID 139201473) has the molecular formula C6H4F8N2O6 and a molecular weight of 352.09 g/mol. Its IUPAC name is (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate.

Molecular Properties

Compound Name(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
PubChem CID139201473
Molecular FormulaC6H4F8N2O6
Molecular Weight352.09 g/mol
Exact Mass351.99
IUPAC Name(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
SMILESO=[N+]([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[N+](=O)[O-]
InChIInChI=1S/C6H4F8N2O6/c7-3(8,1-21-15(17)18)5(11,12)6(13,14)4(9,10)2-22-16(19)20/h1-2H2
InChIKeyMOJZFXHVORVHFF-UHFFFAOYSA-N
XLogP1.94
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 154190196
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333
[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
CID 86197232
bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
CID 90285497
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
CID 59748996
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
CID 89376990
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961

Frequently Asked Questions

What is the IUPAC name of (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate?
The IUPAC name of (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate (CID 139201473) is (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate.
What is the SMILES notation for (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate?
The canonical SMILES for (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate is O=[N+]([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[N+](=O)[O-].
What is the InChIKey of (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate?
The InChIKey is MOJZFXHVORVHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F8N2O6/c7-3(8,1-21-15(17)18)5(11,12)6(13,14)4(9,10)2-22-16(19)20/h1-2H2.
What are the key properties of (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate?
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate has a molecular weight of 352.09 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate is sourced from PubChem (CID 139201473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).