4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene

C13H8BrF2NO3 — CID 114672194

IUPAC4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2cc(Br)ccc2F)cc1F
InChIInChI=1S/C13H8BrF2NO3/c14-9-2-3-10(15)13(6-9)20-7-8-1-4-12(17(18)19)11(16)5-8/h1-6H,7H2
InChIKeyOYGOTUKWLQOTDK-UHFFFAOYSA-N
MW344.11 g/mol
LogP4.21
Rot. Bonds4

About 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene

4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene (PubChem CID 114672194) has the molecular formula C13H8BrF2NO3 and a molecular weight of 344.11 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
PubChem CID114672194
Molecular FormulaC13H8BrF2NO3
Molecular Weight344.11 g/mol
Exact Mass342.97
IUPAC Name4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2cc(Br)ccc2F)cc1F
InChIInChI=1S/C13H8BrF2NO3/c14-9-2-3-10(15)13(6-9)20-7-8-1-4-12(17(18)19)11(16)5-8/h1-6H,7H2
InChIKeyOYGOTUKWLQOTDK-UHFFFAOYSA-N
XLogP4.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
3-bromo-5-[(3-fluoro-4-nitrophenyl)methoxy]pyridine
CID 79022162
1,2-difluoro-4-[(2-nitrophenoxy)methyl]benzene
CID 78797422
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
CID 52617947
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline
CID 107285483
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene?
The IUPAC name of 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene (CID 114672194) is 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene?
The canonical SMILES for 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(COc2cc(Br)ccc2F)cc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene?
The InChIKey is OYGOTUKWLQOTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3/c14-9-2-3-10(15)13(6-9)20-7-8-1-4-12(17(18)19)11(16)5-8/h1-6H,7H2.
What are the key properties of 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene?
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene has a molecular weight of 344.11 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene is sourced from PubChem (CID 114672194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).