1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene

C12H4F2N4O9 — CID 88688224

IUPAC1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H4F2N4O9/c13-5-1-11(9(17(23)24)3-7(5)15(19)20)27-12-2-6(14)8(16(21)22)4-10(12)18(25)26/h1-4H
InChIKeyAOZRPSGWXOQZII-UHFFFAOYSA-N
MW386.18 g/mol
LogP3.39
Rot. Bonds6

About 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene

1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene (PubChem CID 88688224) has the molecular formula C12H4F2N4O9 and a molecular weight of 386.18 g/mol. Its IUPAC name is 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
PubChem CID88688224
Molecular FormulaC12H4F2N4O9
Molecular Weight386.18 g/mol
Exact Mass385.99
IUPAC Name1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H4F2N4O9/c13-5-1-11(9(17(23)24)3-7(5)15(19)20)27-12-2-6(14)8(16(21)22)4-10(12)18(25)26/h1-4H
InChIKeyAOZRPSGWXOQZII-UHFFFAOYSA-N
XLogP3.39
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
5-(5-hydroxy-2,4-dinitrophenoxy)-2,4-dinitrophenol
CID 102273145
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
1-(2-bromo-4-fluorophenoxy)-5-fluoro-4-iodo-2-nitrobenzene
CID 66086759
[2-(2,5-difluoro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 63598315
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
CID 114496076
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80880713

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene?
The IUPAC name of 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene (CID 88688224) is 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene.
What is the SMILES notation for 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene?
The canonical SMILES for 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene?
The InChIKey is AOZRPSGWXOQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F2N4O9/c13-5-1-11(9(17(23)24)3-7(5)15(19)20)27-12-2-6(14)8(16(21)22)4-10(12)18(25)26/h1-4H.
What are the key properties of 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene?
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene has a molecular weight of 386.18 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene is sourced from PubChem (CID 88688224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).