2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene

C13H8BrF2NO3 — CID 52617947

IUPAC2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrF2NO3/c14-9-1-3-11(16)8(5-9)7-20-13-6-10(15)2-4-12(13)17(18)19/h1-6H,7H2
InChIKeyZQPCISMMCGCJGI-UHFFFAOYSA-N
MW344.11 g/mol
LogP4.21
Rot. Bonds4

About 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene

2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene (PubChem CID 52617947) has the molecular formula C13H8BrF2NO3 and a molecular weight of 344.11 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
PubChem CID52617947
Molecular FormulaC13H8BrF2NO3
Molecular Weight344.11 g/mol
Exact Mass342.97
IUPAC Name2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrF2NO3/c14-9-1-3-11(16)8(5-9)7-20-13-6-10(15)2-4-12(13)17(18)19/h1-6H,7H2
InChIKeyZQPCISMMCGCJGI-UHFFFAOYSA-N
XLogP4.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 54.21
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

2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
[2-[(5-bromo-2-fluorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472893
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
CID 79557676
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene (CID 52617947) is 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1OCc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene?
The InChIKey is ZQPCISMMCGCJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3/c14-9-1-3-11(16)8(5-9)7-20-13-6-10(15)2-4-12(13)17(18)19/h1-6H,7H2.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene?
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene has a molecular weight of 344.11 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 52617947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).