1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene

C13H7Br3FNO3 — CID 107088275

IUPAC1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(Oc2ccc(F)cc2CBr)c(Br)c1
InChIInChI=1S/C13H7Br3FNO3/c14-6-7-3-8(17)1-2-12(7)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H,6H2
InChIKeyUIAVBOCDOJTMPR-UHFFFAOYSA-N
MW483.91 g/mol
LogP5.95
Rot. Bonds4

About 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene

1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene (PubChem CID 107088275) has the molecular formula C13H7Br3FNO3 and a molecular weight of 483.91 g/mol. Its IUPAC name is 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
PubChem CID107088275
Molecular FormulaC13H7Br3FNO3
Molecular Weight483.91 g/mol
Exact Mass480.80
IUPAC Name1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(Oc2ccc(F)cc2CBr)c(Br)c1
InChIInChI=1S/C13H7Br3FNO3/c14-6-7-3-8(17)1-2-12(7)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H,6H2
InChIKeyUIAVBOCDOJTMPR-UHFFFAOYSA-N
XLogP5.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 55.95
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

[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]methanol
CID 103010830
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258
2-(chloromethyl)-4-fluoro-1-(4-nitrophenoxy)benzene
CID 54915564
1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
CID 114847088
1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360
[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124218
[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine
CID 81152432

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene?
The IUPAC name of 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene (CID 107088275) is 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene.
What is the SMILES notation for 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene?
The canonical SMILES for 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene is O=[N+]([O-])c1cc(Br)c(Oc2ccc(F)cc2CBr)c(Br)c1.
What is the InChIKey of 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene?
The InChIKey is UIAVBOCDOJTMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3FNO3/c14-6-7-3-8(17)1-2-12(7)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H,6H2.
What are the key properties of 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene?
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene has a molecular weight of 483.91 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene is sourced from PubChem (CID 107088275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).