1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene

C14H10BrF2NO3 — CID 115956803

IUPAC1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(F)cc1COc1c(F)cccc1CBr
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-2-1-3-12(17)14(9)21-8-10-6-11(16)4-5-13(10)18(19)20/h1-6H,7-8H2
InChIKeyMLXRCHIVHGURQV-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.35
Rot. Bonds5

About 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene

1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene (PubChem CID 115956803) has the molecular formula C14H10BrF2NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
PubChem CID115956803
Molecular FormulaC14H10BrF2NO3
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(F)cc1COc1c(F)cccc1CBr
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-2-1-3-12(17)14(9)21-8-10-6-11(16)4-5-13(10)18(19)20/h1-6H,7-8H2
InChIKeyMLXRCHIVHGURQV-UHFFFAOYSA-N
XLogP4.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 105372213
2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443687
1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene
CID 115956495
2-(bromomethyl)-1-chloro-3-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 114320904
1-(bromomethyl)-2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzene
CID 112614047
4-fluoro-2-[(2-iodophenoxy)methyl]-1-nitrobenzene
CID 47230967
2-[2-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 60905408
2-[[2-(chloromethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443680
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915
2-(bromomethyl)-5-[(5-fluoro-2-nitrophenyl)methoxy]pyridine
CID 79800306

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene (CID 115956803) is 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccc(F)cc1COc1c(F)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene?
The InChIKey is MLXRCHIVHGURQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO3/c15-7-9-2-1-3-12(17)14(9)21-8-10-6-11(16)4-5-13(10)18(19)20/h1-6H,7-8H2.
What are the key properties of 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene?
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene has a molecular weight of 358.14 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 115956803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).