4-bromo-1-fluoro-2-(nitromethyl)benzene

C7H5BrFNO2 — CID 86650270

IUPAC4-bromo-1-fluoro-2-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1cc(Br)ccc1F
InChIInChI=1S/C7H5BrFNO2/c8-6-1-2-7(9)5(3-6)4-10(11)12/h1-3H,4H2
InChIKeyWXGJFMNINIWHMG-UHFFFAOYSA-N
MW234.02 g/mol
LogP2.36
Rot. Bonds2

About 4-bromo-1-fluoro-2-(nitromethyl)benzene

4-bromo-1-fluoro-2-(nitromethyl)benzene (PubChem CID 86650270) has the molecular formula C7H5BrFNO2 and a molecular weight of 234.02 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-(nitromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-(nitromethyl)benzene
PubChem CID86650270
Molecular FormulaC7H5BrFNO2
Molecular Weight234.02 g/mol
Exact Mass232.95
IUPAC Name4-bromo-1-fluoro-2-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1cc(Br)ccc1F
InChIInChI=1S/C7H5BrFNO2/c8-6-1-2-7(9)5(3-6)4-10(11)12/h1-3H,4H2
InChIKeyWXGJFMNINIWHMG-UHFFFAOYSA-N
XLogP2.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.02
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-Bromo-1-fluoro-4-(2-nitroethenyl)benzene
CID 61614622
(3-Bromo-4-fluorophenyl)methanamine
CID 2724902
(3-Bromo-2-fluorophenyl)methanamine
CID 12084140
1-Fluoro-4-(nitromethyl)benzene
CID 10997262
[Fluoro(nitro)methyl]benzene
CID 19891423
Alpha-nitro-2,5-difluorotoluene
CID 22129642
1-Bromo-2-fluoro-3-(2-nitroethenyl)benzene
CID 75366232
1-Bromo-4-(nitromethyl)benzene
CID 11333390
Nitrobenzylbromide
CID 11356361
(5-Bromo-2-fluorophenyl)methanamine
CID 2724904
(3-Bromo-5-fluorophenyl)methanamine
CID 19360567
1-Bromo-4-[fluoro(nitro)methyl]benzene
CID 11299267

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-(nitromethyl)benzene?
The IUPAC name of 4-bromo-1-fluoro-2-(nitromethyl)benzene (CID 86650270) is 4-bromo-1-fluoro-2-(nitromethyl)benzene.
What is the SMILES notation for 4-bromo-1-fluoro-2-(nitromethyl)benzene?
The canonical SMILES for 4-bromo-1-fluoro-2-(nitromethyl)benzene is O=[N+]([O-])Cc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-(nitromethyl)benzene?
The InChIKey is WXGJFMNINIWHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2/c8-6-1-2-7(9)5(3-6)4-10(11)12/h1-3H,4H2.
What are the key properties of 4-bromo-1-fluoro-2-(nitromethyl)benzene?
4-bromo-1-fluoro-2-(nitromethyl)benzene has a molecular weight of 234.02 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-(nitromethyl)benzene is sourced from PubChem (CID 86650270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).