5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene

C12H5BrF3NO3 — CID 167433375

IUPAC5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(Br)cc1Oc1ccc(F)cc1F
InChIInChI=1S/C12H5BrF3NO3/c13-6-3-9(16)12(17(18)19)11(4-6)20-10-2-1-7(14)5-8(10)15/h1-5H
InChIKeyVCBJDDFTRDOLRQ-UHFFFAOYSA-N
MW348.07 g/mol
LogP4.57
Rot. Bonds3

About 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene

5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene (PubChem CID 167433375) has the molecular formula C12H5BrF3NO3 and a molecular weight of 348.07 g/mol. Its IUPAC name is 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene
PubChem CID167433375
Molecular FormulaC12H5BrF3NO3
Molecular Weight348.07 g/mol
Exact Mass346.94
IUPAC Name5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(Br)cc1Oc1ccc(F)cc1F
InChIInChI=1S/C12H5BrF3NO3/c13-6-3-9(16)12(17(18)19)11(4-6)20-10-2-1-7(14)5-8(10)15/h1-5H
InChIKeyVCBJDDFTRDOLRQ-UHFFFAOYSA-N
XLogP4.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.07
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromophenoxy)-3,5-difluoro-2-nitrobenzene
CID 113325465
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene
CID 114673044
1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
CID 107086532
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
CID 9112472
1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
6-(4-bromo-2-fluorophenoxy)-5-nitropyridin-2-amine
CID 80881860
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene?
The IUPAC name of 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene (CID 167433375) is 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene.
What is the SMILES notation for 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene?
The canonical SMILES for 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene is O=[N+]([O-])c1c(F)cc(Br)cc1Oc1ccc(F)cc1F.
What is the InChIKey of 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene?
The InChIKey is VCBJDDFTRDOLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF3NO3/c13-6-3-9(16)12(17(18)19)11(4-6)20-10-2-1-7(14)5-8(10)15/h1-5H.
What are the key properties of 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene?
5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene has a molecular weight of 348.07 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene is sourced from PubChem (CID 167433375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).