3-bromo-1,2-difluoro-4-nitrobenzene

C6H2BrF2NO2 — CID 574589

IUPAC3-bromo-1,2-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c(F)c1Br
InChIInChI=1S/C6H2BrF2NO2/c7-5-4(10(11)12)2-1-3(8)6(5)9/h1-2H
InChIKeyOANBJAYTIQWYDQ-UHFFFAOYSA-N
MW237.99 g/mol
LogP2.64
Rot. Bonds1

About 3-bromo-1,2-difluoro-4-nitrobenzene

3-bromo-1,2-difluoro-4-nitrobenzene (PubChem CID 574589) has the molecular formula C6H2BrF2NO2 and a molecular weight of 237.99 g/mol. Its IUPAC name is 3-bromo-1,2-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name3-bromo-1,2-difluoro-4-nitrobenzene
PubChem CID574589
Molecular FormulaC6H2BrF2NO2
Molecular Weight237.99 g/mol
Exact Mass236.92
IUPAC Name3-bromo-1,2-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c(F)c1Br
InChIInChI=1S/C6H2BrF2NO2/c7-5-4(10(11)12)2-1-3(8)6(5)9/h1-2H
InChIKeyOANBJAYTIQWYDQ-UHFFFAOYSA-N
XLogP2.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.99
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

2-bromo-6-fluoro-3-nitrophenol
CID 119015559
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
CID 46314527
1,2-difluoro-3-(fluoromethoxy)-4-nitrobenzene
CID 118830267
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
4-(2,3-difluoro-6-nitrophenoxy)phenol
CID 55086265
2-(2,3-difluoro-6-nitrophenyl)acetate
CID 86306842
6-bromo-2-fluoro-3-nitropyridine
CID 119085951
N-(2,3-difluoro-6-nitrophenyl)piperidin-1-amine
CID 83026698

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2-difluoro-4-nitrobenzene?
The IUPAC name of 3-bromo-1,2-difluoro-4-nitrobenzene (CID 574589) is 3-bromo-1,2-difluoro-4-nitrobenzene.
What is the SMILES notation for 3-bromo-1,2-difluoro-4-nitrobenzene?
The canonical SMILES for 3-bromo-1,2-difluoro-4-nitrobenzene is O=[N+]([O-])c1ccc(F)c(F)c1Br.
What is the InChIKey of 3-bromo-1,2-difluoro-4-nitrobenzene?
The InChIKey is OANBJAYTIQWYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF2NO2/c7-5-4(10(11)12)2-1-3(8)6(5)9/h1-2H.
What are the key properties of 3-bromo-1,2-difluoro-4-nitrobenzene?
3-bromo-1,2-difluoro-4-nitrobenzene has a molecular weight of 237.99 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2-difluoro-4-nitrobenzene is sourced from PubChem (CID 574589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).