1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene

C12H2F7NO2 — CID 118815275

IUPAC1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
SMILESO=[N+]([O-])c1cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)cc1F
InChIInChI=1S/C12H2F7NO2/c13-4-2-6(20(21)22)5(14)1-3(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H
InChIKeyFMPUWAJFYGFDTN-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.24
Rot. Bonds2

About 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene

1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene (PubChem CID 118815275) has the molecular formula C12H2F7NO2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
PubChem CID118815275
Molecular FormulaC12H2F7NO2
Molecular Weight325.14 g/mol
Exact Mass325.00
IUPAC Name1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
SMILESO=[N+]([O-])c1cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)cc1F
InChIInChI=1S/C12H2F7NO2/c13-4-2-6(20(21)22)5(14)1-3(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H
InChIKeyFMPUWAJFYGFDTN-UHFFFAOYSA-N
XLogP4.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 175575752
1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90429708
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 139110937
2,4-difluoro-5-nitrobenzenethiol
CID 90220196
methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate
CID 169031252
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 159517647
1,4-difluoro-2-isothiocyanato-5-nitrobenzene
CID 22748331

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene (CID 118815275) is 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene is O=[N+]([O-])c1cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is FMPUWAJFYGFDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F7NO2/c13-4-2-6(20(21)22)5(14)1-3(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H.
What are the key properties of 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene?
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 325.14 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 118815275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).