1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene

C13H8BrClFNO3 — CID 28971397

IUPAC1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-4-12(10(16)6-9)20-13-3-1-8(7-15)5-11(13)17(18)19/h1-6H,7H2
InChIKeyXHLFGBGBATXSPA-UHFFFAOYSA-N
MW360.57 g/mol
LogP5.03
Rot. Bonds4

About 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene

1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene (PubChem CID 28971397) has the molecular formula C13H8BrClFNO3 and a molecular weight of 360.57 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
PubChem CID28971397
Molecular FormulaC13H8BrClFNO3
Molecular Weight360.57 g/mol
Exact Mass358.94
IUPAC Name1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-4-12(10(16)6-9)20-13-3-1-8(7-15)5-11(13)17(18)19/h1-6H,7H2
InChIKeyXHLFGBGBATXSPA-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'}

Analyze 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
CID 9112472
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine
CID 113387994
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The IUPAC name of 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene (CID 28971397) is 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The canonical SMILES for 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene is O=[N+]([O-])c1cc(CCl)ccc1Oc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The InChIKey is XHLFGBGBATXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO3/c14-9-2-4-12(10(16)6-9)20-13-3-1-8(7-15)5-11(13)17(18)19/h1-6H,7H2.
What are the key properties of 1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-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-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene is sourced from PubChem (CID 28971397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).