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

C7H5BrFNO2 — CID 59139151

IUPAC1-(bromomethyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CBr)c1F
InChIInChI=1S/C7H5BrFNO2/c8-4-5-2-1-3-6(7(5)9)10(11)12/h1-3H,4H2
InChIKeyMIESICVJNXXYKC-UHFFFAOYSA-N
MW234.02 g/mol
LogP2.63
Rot. Bonds2

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

1-(bromomethyl)-2-fluoro-3-nitrobenzene (PubChem CID 59139151) has the molecular formula C7H5BrFNO2 and a molecular weight of 234.02 g/mol. Its IUPAC name is 1-(bromomethyl)-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-fluoro-3-nitrobenzene
PubChem CID59139151
Molecular FormulaC7H5BrFNO2
Molecular Weight234.02 g/mol
Exact Mass232.95
IUPAC Name1-(bromomethyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CBr)c1F
InChIInChI=1S/C7H5BrFNO2/c8-4-5-2-1-3-6(7(5)9)10(11)12/h1-3H,4H2
InChIKeyMIESICVJNXXYKC-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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

CID 167576969
CID 167576969
CID 159928766
CID 159928766
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
[2-(bromomethyl)-6-nitrophenyl]hydrazine
CID 118855249
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-2-fluoro-3-nitrobenzene (CID 59139151) is 1-(bromomethyl)-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cccc(CBr)c1F.
What is the InChIKey of 1-(bromomethyl)-2-fluoro-3-nitrobenzene?
The InChIKey is MIESICVJNXXYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2/c8-4-5-2-1-3-6(7(5)9)10(11)12/h1-3H,4H2.
What are the key properties of 1-(bromomethyl)-2-fluoro-3-nitrobenzene?
1-(bromomethyl)-2-fluoro-3-nitrobenzene has a molecular weight of 234.02 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 59139151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).