4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene

C13H8BrF2NO3 — CID 107088215

IUPAC4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2F)cc1F
InChIInChI=1S/C13H8BrF2NO3/c14-7-8-1-4-13(11(16)5-8)20-9-2-3-12(17(18)19)10(15)6-9/h1-6H,7H2
InChIKeyYGEOYBOSVOQBTH-UHFFFAOYSA-N
MW344.11 g/mol
LogP4.56
Rot. Bonds4

About 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene

4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene (PubChem CID 107088215) has the molecular formula C13H8BrF2NO3 and a molecular weight of 344.11 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
PubChem CID107088215
Molecular FormulaC13H8BrF2NO3
Molecular Weight344.11 g/mol
Exact Mass342.97
IUPAC Name4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2F)cc1F
InChIInChI=1S/C13H8BrF2NO3/c14-7-8-1-4-13(11(16)5-8)20-9-2-3-12(17(18)19)10(15)6-9/h1-6H,7H2
InChIKeyYGEOYBOSVOQBTH-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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

4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
CID 107088286
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
4-(bromomethyl)-1-(4-bromophenoxy)-2-fluorobenzene
CID 107086895
4-(bromomethyl)-2-fluoro-1-(4-methoxyphenoxy)benzene
CID 107087234

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene (CID 107088215) is 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene is O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2F)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene?
The InChIKey is YGEOYBOSVOQBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3/c14-7-8-1-4-13(11(16)5-8)20-9-2-3-12(17(18)19)10(15)6-9/h1-6H,7H2.
What are the key properties of 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene?
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene has a molecular weight of 344.11 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene is sourced from PubChem (CID 107088215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).