1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene

C17H8F6N2O6 — CID 14618051

IUPAC1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OC2=C(Oc3cccc([N+](=O)[O-])c3)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C17H8F6N2O6/c18-15(19)13(30-11-5-1-3-9(7-11)24(26)27)14(16(20,21)17(15,22)23)31-12-6-2-4-10(8-12)25(28)29/h1-8H
InChIKeyXSPOSKZRZWEKCX-UHFFFAOYSA-N
MW450.25 g/mol
LogP5.09
Rot. Bonds6

About 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene

1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene (PubChem CID 14618051) has the molecular formula C17H8F6N2O6 and a molecular weight of 450.25 g/mol. Its IUPAC name is 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene.

Molecular Properties

Compound Name1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene
PubChem CID14618051
Molecular FormulaC17H8F6N2O6
Molecular Weight450.25 g/mol
Exact Mass450.03
IUPAC Name1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OC2=C(Oc3cccc([N+](=O)[O-])c3)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C17H8F6N2O6/c18-15(19)13(30-11-5-1-3-9(7-11)24(26)27)14(16(20,21)17(15,22)23)31-12-6-2-4-10(8-12)25(28)29/h1-8H
InChIKeyXSPOSKZRZWEKCX-UHFFFAOYSA-N
XLogP5.09
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.25
LogP ≤ 55.09
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

1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
CID 170557883
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
CID 10247796
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanol
CID 61032421
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanamine
CID 61030760
O-(3-nitrophenyl) carbamothioate
CID 56992342
4-fluoro-6-(3-nitrophenoxy)pyrimidine
CID 115416148
[3-nitro-5-(3-nitrophenoxy)phenyl]hydrazine
CID 80912353

Frequently Asked Questions

What is the IUPAC name of 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene?
The IUPAC name of 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene (CID 14618051) is 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene.
What is the SMILES notation for 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene?
The canonical SMILES for 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene is O=[N+]([O-])c1cccc(OC2=C(Oc3cccc([N+](=O)[O-])c3)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene?
The InChIKey is XSPOSKZRZWEKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N2O6/c18-15(19)13(30-11-5-1-3-9(7-11)24(26)27)14(16(20,21)17(15,22)23)31-12-6-2-4-10(8-12)25(28)29/h1-8H.
What are the key properties of 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene?
1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene has a molecular weight of 450.25 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene is sourced from PubChem (CID 14618051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).