1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene

C13H8Br2FNO3 — CID 114381636

IUPAC1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H8Br2FNO3/c14-9-2-1-8(13(5-9)17(18)19)7-20-10-3-4-11(15)12(16)6-10/h1-6H,7H2
InChIKeyAZNGZUFQENFBJO-UHFFFAOYSA-N
MW405.02 g/mol
LogP4.84
Rot. Bonds4

About 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene

1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene (PubChem CID 114381636) has the molecular formula C13H8Br2FNO3 and a molecular weight of 405.02 g/mol. Its IUPAC name is 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
PubChem CID114381636
Molecular FormulaC13H8Br2FNO3
Molecular Weight405.02 g/mol
Exact Mass402.89
IUPAC Name1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H8Br2FNO3/c14-9-2-1-8(13(5-9)17(18)19)7-20-10-3-4-11(15)12(16)6-10/h1-6H,7H2
InChIKeyAZNGZUFQENFBJO-UHFFFAOYSA-N
XLogP4.84
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.02
LogP ≤ 54.84
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-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381870
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
CID 114382709
4-[(4-chloro-2-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107171523
2-chloro-1-[(3-fluoro-4-nitrophenoxy)methyl]-4-methylbenzene
CID 106870898
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
1-bromo-2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102876842
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene (CID 114381636) is 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene is O=[N+]([O-])c1cc(Br)ccc1COc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene?
The InChIKey is AZNGZUFQENFBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO3/c14-9-2-1-8(13(5-9)17(18)19)7-20-10-3-4-11(15)12(16)6-10/h1-6H,7H2.
What are the key properties of 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene?
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene has a molecular weight of 405.02 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene is sourced from PubChem (CID 114381636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).