5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene

C7H4Br2FNO2 — CID 130850398

IUPAC5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(Br)cc1CBr
InChIInChI=1S/C7H4Br2FNO2/c8-3-4-1-5(9)2-6(10)7(4)11(12)13/h1-2H,3H2
InChIKeyFFUBHSYSKHWBLE-UHFFFAOYSA-N
MW312.92 g/mol
LogP3.39
Rot. Bonds2

About 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene

5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene (PubChem CID 130850398) has the molecular formula C7H4Br2FNO2 and a molecular weight of 312.92 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene
PubChem CID130850398
Molecular FormulaC7H4Br2FNO2
Molecular Weight312.92 g/mol
Exact Mass310.86
IUPAC Name5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(Br)cc1CBr
InChIInChI=1S/C7H4Br2FNO2/c8-3-4-1-5(9)2-6(10)7(4)11(12)13/h1-2H,3H2
InChIKeyFFUBHSYSKHWBLE-UHFFFAOYSA-N
XLogP3.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.92
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
CID 118807869
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
CID 131170419
5-bromo-3-fluoro-2-nitrobenzonitrile
CID 131028788
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol
CID 146219857
4-bromo-2-(bromomethyl)-6-fluoroaniline
CID 130119110
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene
CID 167433375
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene (CID 130850398) is 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene is O=[N+]([O-])c1c(F)cc(Br)cc1CBr.
What is the InChIKey of 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene?
The InChIKey is FFUBHSYSKHWBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2FNO2/c8-3-4-1-5(9)2-6(10)7(4)11(12)13/h1-2H,3H2.
What are the key properties of 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene?
5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene has a molecular weight of 312.92 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene is sourced from PubChem (CID 130850398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).