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

C13H8BrClFNO3 — CID 107088558

IUPAC4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8BrClFNO3/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
InChIKeyIMLHUKFGHRFPMW-UHFFFAOYSA-N
MW360.57 g/mol
LogP5.07
Rot. Bonds4

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

4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene (PubChem CID 107088558) has the molecular formula C13H8BrClFNO3 and a molecular weight of 360.57 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
PubChem CID107088558
Molecular FormulaC13H8BrClFNO3
Molecular Weight360.57 g/mol
Exact Mass358.94
IUPAC Name4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8BrClFNO3/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
InChIKeyIMLHUKFGHRFPMW-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
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-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene
CID 107086703
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene (CID 107088558) is 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene is O=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene?
The InChIKey is IMLHUKFGHRFPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO3/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 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene?
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene has a molecular weight of 360.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene is sourced from PubChem (CID 107088558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).