4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene

C13H8Br2FNO3 — CID 107088741

IUPAC4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C13H8Br2FNO3/c14-7-8-1-3-12(10(16)5-8)20-13-4-2-9(15)6-11(13)17(18)19/h1-6H,7H2
InChIKeyUYLHLOURHJZVCN-UHFFFAOYSA-N
MW405.02 g/mol
LogP5.18
Rot. Bonds4

About 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene

4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene (PubChem CID 107088741) has the molecular formula C13H8Br2FNO3 and a molecular weight of 405.02 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
PubChem CID107088741
Molecular FormulaC13H8Br2FNO3
Molecular Weight405.02 g/mol
Exact Mass402.89
IUPAC Name4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C13H8Br2FNO3/c14-7-8-1-3-12(10(16)5-8)20-13-4-2-9(15)6-11(13)17(18)19/h1-6H,7H2
InChIKeyUYLHLOURHJZVCN-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

1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
CID 65429448
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene?
The IUPAC name of 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene (CID 107088741) is 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene is O=[N+]([O-])c1cc(Br)ccc1Oc1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene?
The InChIKey is UYLHLOURHJZVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO3/c14-7-8-1-3-12(10(16)5-8)20-13-4-2-9(15)6-11(13)17(18)19/h1-6H,7H2.
What are the key properties of 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene?
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene 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 4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene is sourced from PubChem (CID 107088741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).