4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene

C13H9BrFNO3 — CID 79022269

IUPAC4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(Br)cc2)cc1F
InChIInChI=1S/C13H9BrFNO3/c14-10-2-4-11(5-3-10)19-8-9-1-6-13(16(17)18)12(15)7-9/h1-7H,8H2
InChIKeyBMGDSKMYQIJTKC-UHFFFAOYSA-N
MW326.12 g/mol
LogP4.08
Rot. Bonds4

About 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene

4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene (PubChem CID 79022269) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
PubChem CID79022269
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(Br)cc2)cc1F
InChIInChI=1S/C13H9BrFNO3/c14-10-2-4-11(5-3-10)19-8-9-1-6-13(16(17)18)12(15)7-9/h1-7H,8H2
InChIKeyBMGDSKMYQIJTKC-UHFFFAOYSA-N
XLogP4.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 54.08
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

4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
3-bromo-5-[(3-fluoro-4-nitrophenyl)methoxy]pyridine
CID 79022162
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
3-[(3-fluoro-4-nitrophenyl)methoxy]pyridine
CID 112558818
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
5-[(3-fluoro-4-nitrophenoxy)methyl]pyridin-2-amine
CID 112687927
1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene
CID 83051816
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene?
The IUPAC name of 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene (CID 79022269) is 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(COc2ccc(Br)cc2)cc1F.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene?
The InChIKey is BMGDSKMYQIJTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-10-2-4-11(5-3-10)19-8-9-1-6-13(16(17)18)12(15)7-9/h1-7H,8H2.
What are the key properties of 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene?
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene has a molecular weight of 326.12 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene is sourced from PubChem (CID 79022269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).