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

C12H5BrCl2FNO3 — CID 106891272

IUPAC2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(F)c(Br)c2)c(Cl)c1
InChIInChI=1S/C12H5BrCl2FNO3/c13-8-5-7(1-2-11(8)16)20-12-9(14)3-6(17(18)19)4-10(12)15/h1-5H
InChIKeyQRLFRPMYEPLINQ-UHFFFAOYSA-N
MW380.98 g/mol
LogP5.60
Rot. Bonds3

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

2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene (PubChem CID 106891272) has the molecular formula C12H5BrCl2FNO3 and a molecular weight of 380.98 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
PubChem CID106891272
Molecular FormulaC12H5BrCl2FNO3
Molecular Weight380.98 g/mol
Exact Mass378.88
IUPAC Name2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(F)c(Br)c2)c(Cl)c1
InChIInChI=1S/C12H5BrCl2FNO3/c13-8-5-7(1-2-11(8)16)20-12-9(14)3-6(17(18)19)4-10(12)15/h1-5H
InChIKeyQRLFRPMYEPLINQ-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-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
3-bromo-2-(3-bromo-4-fluorophenoxy)-5-nitropyridine
CID 83235893
2-(3-bromo-4-fluorophenoxy)-4-nitropyridine
CID 83234948
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
5-chloro-2-(2,6-dichloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733335

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene (CID 106891272) is 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Oc2ccc(F)c(Br)c2)c(Cl)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene?
The InChIKey is QRLFRPMYEPLINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrCl2FNO3/c13-8-5-7(1-2-11(8)16)20-12-9(14)3-6(17(18)19)4-10(12)15/h1-5H.
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene?
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-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 2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 106891272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).