1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene

C12H4F5NO4 — CID 90992446

IUPAC1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene
SMILESO=[N+]([O-])c1ccc(OOc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO4/c13-7-8(14)10(16)12(11(17)9(7)15)22-21-6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyNNDAWCCIYZMTTO-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.66
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene

1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene (PubChem CID 90992446) has the molecular formula C12H4F5NO4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene
PubChem CID90992446
Molecular FormulaC12H4F5NO4
Molecular Weight321.16 g/mol
Exact Mass321.01
IUPAC Name1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene
SMILESO=[N+]([O-])c1ccc(OOc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO4/c13-7-8(14)10(16)12(11(17)9(7)15)22-21-6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyNNDAWCCIYZMTTO-UHFFFAOYSA-N
XLogP3.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
CID 153008841
CID 153008841
(4-nitrophenyl) phosphate
CID 4686862
(4-nitrophenyl) ethaneperoxoate
CID 14923215
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
CID 178123013
1-(2,2-dichloroethenoxy)-4-nitrobenzene
CID 172715409
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
1-fluoro-3-methyl-2-(4-nitrophenoxy)benzene
CID 22137953
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene (CID 90992446) is 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene is O=[N+]([O-])c1ccc(OOc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene?
The InChIKey is NNDAWCCIYZMTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F5NO4/c13-7-8(14)10(16)12(11(17)9(7)15)22-21-6-3-1-5(2-4-6)18(19)20/h1-4H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene?
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene has a molecular weight of 321.16 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)peroxybenzene is sourced from PubChem (CID 90992446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).