2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene

C13H9BrFNO3 — CID 102103933

IUPAC2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2Br)c(F)c1
InChIInChI=1S/C13H9BrFNO3/c1-19-9-3-5-11(13(15)7-9)10-4-2-8(16(17)18)6-12(10)14/h2-7H,1H3
InChIKeyVARNMFSKXSCAIW-UHFFFAOYSA-N
MW326.12 g/mol
LogP4.17
Rot. Bonds3

About 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene

2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene (PubChem CID 102103933) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene
PubChem CID102103933
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2Br)c(F)c1
InChIInChI=1S/C13H9BrFNO3/c1-19-9-3-5-11(13(15)7-9)10-4-2-8(16(17)18)6-12(10)14/h2-7H,1H3
InChIKeyVARNMFSKXSCAIW-UHFFFAOYSA-N
XLogP4.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene?
The IUPAC name of 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene (CID 102103933) is 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene is COc1ccc(-c2ccc([N+](=O)[O-])cc2Br)c(F)c1.
What is the InChIKey of 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene?
The InChIKey is VARNMFSKXSCAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c1-19-9-3-5-11(13(15)7-9)10-4-2-8(16(17)18)6-12(10)14/h2-7H,1H3.
What are the key properties of 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene?
2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene has a molecular weight of 326.12 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-fluoro-4-methoxyphenyl)-4-nitrobenzene is sourced from PubChem (CID 102103933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).