1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene

C13H8Br2FNO3 — CID 107089102

IUPAC1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H8Br2FNO3/c14-7-8-1-4-13(12(5-8)17(18)19)20-9-2-3-11(16)10(15)6-9/h1-6H,7H2
InChIKeyFIBJGZVLQNPYNK-UHFFFAOYSA-N
MW405.02 g/mol
LogP5.18
Rot. Bonds4

About 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene

1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene (PubChem CID 107089102) has the molecular formula C13H8Br2FNO3 and a molecular weight of 405.02 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
PubChem CID107089102
Molecular FormulaC13H8Br2FNO3
Molecular Weight405.02 g/mol
Exact Mass402.89
IUPAC Name1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H8Br2FNO3/c14-7-8-1-4-13(12(5-8)17(18)19)20-9-2-3-11(16)10(15)6-9/h1-6H,7H2
InChIKeyFIBJGZVLQNPYNK-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

4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene
CID 107086703
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
The IUPAC name of 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene (CID 107089102) is 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
The canonical SMILES for 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene is O=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
The InChIKey is FIBJGZVLQNPYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO3/c14-7-8-1-4-13(12(5-8)17(18)19)20-9-2-3-11(16)10(15)6-9/h1-6H,7H2.
What are the key properties of 1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-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-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene is sourced from PubChem (CID 107089102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).