1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene

C13H8Br2FNO3 — CID 107088360

IUPAC1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C13H8Br2FNO3/c14-7-8-1-2-9(15)5-13(8)20-12-4-3-10(16)6-11(12)17(18)19/h1-6H,7H2
InChIKeySNABNQCGJDILFT-UHFFFAOYSA-N
MW405.02 g/mol
LogP5.18
Rot. Bonds4

About 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene

1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene (PubChem CID 107088360) has the molecular formula C13H8Br2FNO3 and a molecular weight of 405.02 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
PubChem CID107088360
Molecular FormulaC13H8Br2FNO3
Molecular Weight405.02 g/mol
Exact Mass402.89
IUPAC Name1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C13H8Br2FNO3/c14-7-8-1-2-9(15)5-13(8)20-12-4-3-10(16)6-11(12)17(18)19/h1-6H,7H2
InChIKeySNABNQCGJDILFT-UHFFFAOYSA-N
XLogP5.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.02
LogP ≤ 55.18
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-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
CID 107088500
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500355
1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
CID 107086532
1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 107088078
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296
4-bromo-1-(bromomethyl)-2-(4-fluorophenoxy)benzene
CID 107087063
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene (CID 107088360) is 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1Oc1cc(Br)ccc1CBr.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene?
The InChIKey is SNABNQCGJDILFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO3/c14-7-8-1-2-9(15)5-13(8)20-12-4-3-10(16)6-11(12)17(18)19/h1-6H,7H2.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene?
1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene has a molecular weight of 405.02 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 107088360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).