1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene

C12H5BrCl2FNO3 — CID 83234613

IUPAC1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C12H5BrCl2FNO3/c13-7-3-6(1-2-10(7)16)20-12-5-9(15)8(14)4-11(12)17(18)19/h1-5H
InChIKeyHZBMJWBQCQTKOF-UHFFFAOYSA-N
MW380.98 g/mol
LogP5.60
Rot. Bonds3

About 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene

1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene (PubChem CID 83234613) has the molecular formula C12H5BrCl2FNO3 and a molecular weight of 380.98 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
PubChem CID83234613
Molecular FormulaC12H5BrCl2FNO3
Molecular Weight380.98 g/mol
Exact Mass378.88
IUPAC Name1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C12H5BrCl2FNO3/c13-7-3-6(1-2-10(7)16)20-12-5-9(15)8(14)4-11(12)17(18)19/h1-5H
InChIKeyHZBMJWBQCQTKOF-UHFFFAOYSA-N
XLogP5.60
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.98
LogP ≤ 55.60
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-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
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-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724167
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene?
The IUPAC name of 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene (CID 83234613) is 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene?
The canonical SMILES for 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene?
The InChIKey is HZBMJWBQCQTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrCl2FNO3/c13-7-3-6(1-2-10(7)16)20-12-5-9(15)8(14)4-11(12)17(18)19/h1-5H.
What are the key properties of 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene?
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene has a molecular weight of 380.98 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene is sourced from PubChem (CID 83234613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).