4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene

C13H9BrFNO3 — CID 107086880

IUPAC4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccccc1F
InChIInChI=1S/C13H9BrFNO3/c14-8-9-5-6-13(11(7-9)16(17)18)19-12-4-2-1-3-10(12)15/h1-7H,8H2
InChIKeyRPGCXBFODSQJGA-UHFFFAOYSA-N
MW326.12 g/mol
LogP4.42
Rot. Bonds4

About 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene

4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene (PubChem CID 107086880) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
PubChem CID107086880
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccccc1F
InChIInChI=1S/C13H9BrFNO3/c14-8-9-5-6-13(11(7-9)16(17)18)19-12-4-2-1-3-10(12)15/h1-7H,8H2
InChIKeyRPGCXBFODSQJGA-UHFFFAOYSA-N
XLogP4.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 54.42
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-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
CID 43659005
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
4-(bromomethyl)-1-(2-fluorophenoxy)-2-(trifluoromethyl)benzene
CID 107086881

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene (CID 107086880) is 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene is O=[N+]([O-])c1cc(CBr)ccc1Oc1ccccc1F.
What is the InChIKey of 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene?
The InChIKey is RPGCXBFODSQJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-8-9-5-6-13(11(7-9)16(17)18)19-12-4-2-1-3-10(12)15/h1-7H,8H2.
What are the key properties of 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene?
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene has a molecular weight of 326.12 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene is sourced from PubChem (CID 107086880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).