1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene

C13H7BrCl2FNO3 — CID 107500397

IUPAC1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C13H7BrCl2FNO3/c14-6-7-1-2-12(10(17)3-7)21-13-5-9(16)8(15)4-11(13)18(19)20/h1-5H,6H2
InChIKeyACGMCRJJYXPVAO-UHFFFAOYSA-N
MW395.01 g/mol
LogP5.73
Rot. Bonds4

About 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene

1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene (PubChem CID 107500397) has the molecular formula C13H7BrCl2FNO3 and a molecular weight of 395.01 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
PubChem CID107500397
Molecular FormulaC13H7BrCl2FNO3
Molecular Weight395.01 g/mol
Exact Mass392.90
IUPAC Name1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C13H7BrCl2FNO3/c14-6-7-1-2-12(10(17)3-7)21-13-5-9(16)8(15)4-11(13)18(19)20/h1-5H,6H2
InChIKeyACGMCRJJYXPVAO-UHFFFAOYSA-N
XLogP5.73
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.01
LogP ≤ 55.73
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-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
[4-(4,5-dichloro-2-nitrophenoxy)-3-fluorophenyl]methanol
CID 107500272
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
5-(bromomethyl)-2-(4,5-dichloro-2-nitrophenoxy)pyridine
CID 107500369
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500351

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene?
The IUPAC name of 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene (CID 107500397) is 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene.
What is the SMILES notation for 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene?
The canonical SMILES for 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1ccc(CBr)cc1F.
What is the InChIKey of 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene?
The InChIKey is ACGMCRJJYXPVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2FNO3/c14-6-7-1-2-12(10(17)3-7)21-13-5-9(16)8(15)4-11(13)18(19)20/h1-5H,6H2.
What are the key properties of 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene?
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene has a molecular weight of 395.01 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene is sourced from PubChem (CID 107500397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).