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

C13H8BrClFNO3 — CID 63568399

IUPAC1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1Oc1cc(Br)ccc1CCl
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-1-8(7-15)13(5-9)20-12-4-3-10(16)6-11(12)17(18)19/h1-6H,7H2
InChIKeyFWAAWUDFSNJCOK-UHFFFAOYSA-N
MW360.57 g/mol
LogP5.03
Rot. Bonds4

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

1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene (PubChem CID 63568399) has the molecular formula C13H8BrClFNO3 and a molecular weight of 360.57 g/mol. Its IUPAC name is 1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
PubChem CID63568399
Molecular FormulaC13H8BrClFNO3
Molecular Weight360.57 g/mol
Exact Mass358.94
IUPAC Name1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1Oc1cc(Br)ccc1CCl
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-1-8(7-15)13(5-9)20-12-4-3-10(16)6-11(12)17(18)19/h1-6H,7H2
InChIKeyFWAAWUDFSNJCOK-UHFFFAOYSA-N
XLogP5.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.03
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-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296
1-chloro-2-(chloromethyl)-3-(4-fluoro-2-nitrophenoxy)benzene
CID 63568398
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500355
2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 63565722

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene (CID 63568399) is 1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1Oc1cc(Br)ccc1CCl.
What is the InChIKey of 1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene?
The InChIKey is FWAAWUDFSNJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO3/c14-9-2-1-8(7-15)13(5-9)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-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene?
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene has a molecular weight of 360.57 g/mol, XLogP of 5.03, 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-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 63568399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).