1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene

C13H8Br2FNO3 — CID 116736759

IUPAC1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
SMILESCc1cc(Oc2cc(Br)c(F)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H8Br2FNO3/c1-7-4-8(2-3-9(7)14)20-13-5-10(15)11(16)6-12(13)17(18)19/h2-6H,1H3
InChIKeySCJFMHLIGMQVEN-UHFFFAOYSA-N
MW405.02 g/mol
LogP5.36
Rot. Bonds3

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

1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene (PubChem CID 116736759) has the molecular formula C13H8Br2FNO3 and a molecular weight of 405.02 g/mol. Its IUPAC name is 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
PubChem CID116736759
Molecular FormulaC13H8Br2FNO3
Molecular Weight405.02 g/mol
Exact Mass402.89
IUPAC Name1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
SMILESCc1cc(Oc2cc(Br)c(F)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H8Br2FNO3/c1-7-4-8(2-3-9(7)14)20-13-5-10(15)11(16)6-12(13)17(18)19/h2-6H,1H3
InChIKeySCJFMHLIGMQVEN-UHFFFAOYSA-N
XLogP5.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.02
LogP ≤ 55.36
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-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline
CID 116739616
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591304

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene (CID 116736759) is 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene is Cc1cc(Oc2cc(Br)c(F)cc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene?
The InChIKey is SCJFMHLIGMQVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO3/c1-7-4-8(2-3-9(7)14)20-13-5-10(15)11(16)6-12(13)17(18)19/h2-6H,1H3.
What are the key properties of 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene?
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene has a molecular weight of 405.02 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 116736759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).