3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene

C12H6BrClFNO3 — CID 170690088

IUPAC3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2F)c(Cl)c1Br
InChIInChI=1S/C12H6BrClFNO3/c13-11-8(16(17)18)5-6-10(12(11)14)19-9-4-2-1-3-7(9)15/h1-6H
InChIKeyAZNHQULETXSNMA-UHFFFAOYSA-N
MW346.54 g/mol
LogP4.94
Rot. Bonds3

About 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene

3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene (PubChem CID 170690088) has the molecular formula C12H6BrClFNO3 and a molecular weight of 346.54 g/mol. Its IUPAC name is 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene
PubChem CID170690088
Molecular FormulaC12H6BrClFNO3
Molecular Weight346.54 g/mol
Exact Mass344.92
IUPAC Name3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2F)c(Cl)c1Br
InChIInChI=1S/C12H6BrClFNO3/c13-11-8(16(17)18)5-6-10(12(11)14)19-9-4-2-1-3-7(9)15/h1-6H
InChIKeyAZNHQULETXSNMA-UHFFFAOYSA-N
XLogP4.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.94
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

3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene
CID 170690064
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284
1,2-bis[2-[2-(2-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338502
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene
CID 21280089
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene?
The IUPAC name of 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene (CID 170690088) is 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene.
What is the SMILES notation for 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene?
The canonical SMILES for 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccccc2F)c(Cl)c1Br.
What is the InChIKey of 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene?
The InChIKey is AZNHQULETXSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClFNO3/c13-11-8(16(17)18)5-6-10(12(11)14)19-9-4-2-1-3-7(9)15/h1-6H.
What are the key properties of 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene?
3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene has a molecular weight of 346.54 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene is sourced from PubChem (CID 170690088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).