1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone

C14H9BrFNO4 — CID 103483326

IUPAC1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFNO4/c1-8(18)9-4-2-3-5-13(9)21-14-7-11(16)10(15)6-12(14)17(19)20/h2-7H,1H3
InChIKeyZEGBWBZMWAWPQG-UHFFFAOYSA-N
MW354.13 g/mol
LogP4.49
Rot. Bonds4

About 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone

1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone (PubChem CID 103483326) has the molecular formula C14H9BrFNO4 and a molecular weight of 354.13 g/mol. Its IUPAC name is 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
PubChem CID103483326
Molecular FormulaC14H9BrFNO4
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFNO4/c1-8(18)9-4-2-3-5-13(9)21-14-7-11(16)10(15)6-12(14)17(19)20/h2-7H,1H3
InChIKeyZEGBWBZMWAWPQG-UHFFFAOYSA-N
XLogP4.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 54.49
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

1-[2-(5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 60726170
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline
CID 116739616
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1-[2-(2-bromophenoxy)-5-nitrophenyl]ethanone
CID 62871575
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
[2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-chlorophenyl]methanol
CID 103483384
1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
CID 65431859
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone (CID 103483326) is 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone is CC(=O)c1ccccc1Oc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone?
The InChIKey is ZEGBWBZMWAWPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO4/c1-8(18)9-4-2-3-5-13(9)21-14-7-11(16)10(15)6-12(14)17(19)20/h2-7H,1H3.
What are the key properties of 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone?
1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone has a molecular weight of 354.13 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 103483326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).