1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene

C13H7Br2F2NO3 — CID 107088500

IUPAC1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(Oc2cc(Br)ccc2CBr)cc1F
InChIInChI=1S/C13H7Br2F2NO3/c14-6-7-1-2-8(15)3-12(7)21-13-5-9(16)11(18(19)20)4-10(13)17/h1-5H,6H2
InChIKeyCYSIWGPEBQCRMT-UHFFFAOYSA-N
MW423.01 g/mol
LogP5.32
Rot. Bonds4

About 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene

1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene (PubChem CID 107088500) has the molecular formula C13H7Br2F2NO3 and a molecular weight of 423.01 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
PubChem CID107088500
Molecular FormulaC13H7Br2F2NO3
Molecular Weight423.01 g/mol
Exact Mass420.88
IUPAC Name1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(Oc2cc(Br)ccc2CBr)cc1F
InChIInChI=1S/C13H7Br2F2NO3/c14-6-7-1-2-8(15)3-12(7)21-13-5-9(16)11(18(19)20)4-10(13)17/h1-5H,6H2
InChIKeyCYSIWGPEBQCRMT-UHFFFAOYSA-N
XLogP5.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.01
LogP ≤ 55.32
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
[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417321
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500355
1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 107088078
1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
CID 107086532
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
[2-(2,5-difluoro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 63598315
[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine
CID 114857292
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene (CID 107088500) is 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene is O=[N+]([O-])c1cc(F)c(Oc2cc(Br)ccc2CBr)cc1F.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene?
The InChIKey is CYSIWGPEBQCRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F2NO3/c14-6-7-1-2-8(15)3-12(7)21-13-5-9(16)11(18(19)20)4-10(13)17/h1-5H,6H2.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene?
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene has a molecular weight of 423.01 g/mol, XLogP of 5.32, 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-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene is sourced from PubChem (CID 107088500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).