1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene

C14H10Br2FNO3 — CID 107349915

IUPAC1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COc2c(Br)cccc2CBr)c1F
InChIInChI=1S/C14H10Br2FNO3/c15-7-9-3-1-5-11(16)14(9)21-8-10-4-2-6-12(13(10)17)18(19)20/h1-6H,7-8H2
InChIKeyGUOAGNAFCBGTQQ-UHFFFAOYSA-N
MW419.04 g/mol
LogP4.97
Rot. Bonds5

About 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene

1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene (PubChem CID 107349915) has the molecular formula C14H10Br2FNO3 and a molecular weight of 419.04 g/mol. Its IUPAC name is 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
PubChem CID107349915
Molecular FormulaC14H10Br2FNO3
Molecular Weight419.04 g/mol
Exact Mass416.90
IUPAC Name1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COc2c(Br)cccc2CBr)c1F
InChIInChI=1S/C14H10Br2FNO3/c15-7-9-3-1-5-11(16)14(9)21-8-10-4-2-6-12(13(10)17)18(19)20/h1-6H,7-8H2
InChIKeyGUOAGNAFCBGTQQ-UHFFFAOYSA-N
XLogP4.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.04
LogP ≤ 54.97
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-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
[3-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanol
CID 61391476
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680
1-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-3-(bromomethyl)benzene
CID 63535034
CID 167576969
CID 167576969
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 115956803
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
2-(bromomethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349923

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene (CID 107349915) is 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cccc(COc2c(Br)cccc2CBr)c1F.
What is the InChIKey of 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene?
The InChIKey is GUOAGNAFCBGTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO3/c15-7-9-3-1-5-11(16)14(9)21-8-10-4-2-6-12(13(10)17)18(19)20/h1-6H,7-8H2.
What are the key properties of 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene?
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene has a molecular weight of 419.04 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 107349915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).