4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile

C13H6BrFN2O3 — CID 103483260

IUPAC4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H6BrFN2O3/c14-10-5-12(17(18)19)13(6-11(10)15)20-9-3-1-8(7-16)2-4-9/h1-6H
InChIKeyRGPMLCXNAXKPFN-UHFFFAOYSA-N
MW337.10 g/mol
LogP4.16
Rot. Bonds3

About 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile

4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile (PubChem CID 103483260) has the molecular formula C13H6BrFN2O3 and a molecular weight of 337.10 g/mol. Its IUPAC name is 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
PubChem CID103483260
Molecular FormulaC13H6BrFN2O3
Molecular Weight337.10 g/mol
Exact Mass335.95
IUPAC Name4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H6BrFN2O3/c14-10-5-12(17(18)19)13(6-11(10)15)20-9-3-1-8(7-16)2-4-9/h1-6H
InChIKeyRGPMLCXNAXKPFN-UHFFFAOYSA-N
XLogP4.16
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483257
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239
2-(4-bromo-5-fluoro-2-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 103483256
3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile
CID 107277045
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
The IUPAC name of 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile (CID 103483260) is 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
The InChIKey is RGPMLCXNAXKPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN2O3/c14-10-5-12(17(18)19)13(6-11(10)15)20-9-3-1-8(7-16)2-4-9/h1-6H.
What are the key properties of 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile has a molecular weight of 337.10 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 103483260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).