1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene

C13H8BrClFNO3 — CID 114674041

IUPAC1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-3-10(16)13(6-9)20-12-4-1-8(7-15)5-11(12)17(18)19/h1-6H,7H2
InChIKeyYHDBXKSSQBRAFI-UHFFFAOYSA-N
MW360.57 g/mol
LogP5.03
Rot. Bonds4

About 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene

1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene (PubChem CID 114674041) has the molecular formula C13H8BrClFNO3 and a molecular weight of 360.57 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
PubChem CID114674041
Molecular FormulaC13H8BrClFNO3
Molecular Weight360.57 g/mol
Exact Mass358.94
IUPAC Name1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-3-10(16)13(6-9)20-12-4-1-8(7-15)5-11(12)17(18)19/h1-6H,7H2
InChIKeyYHDBXKSSQBRAFI-UHFFFAOYSA-N
XLogP5.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.03
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-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
4-bromo-1-fluoro-2-(4-iodo-2-nitrophenoxy)benzene
CID 114673280
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine
CID 113387994

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The IUPAC name of 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene (CID 114674041) is 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The canonical SMILES for 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene is O=[N+]([O-])c1cc(CCl)ccc1Oc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The InChIKey is YHDBXKSSQBRAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO3/c14-9-2-3-10(16)13(6-9)20-12-4-1-8(7-15)5-11(12)17(18)19/h1-6H,7H2.
What are the key properties of 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene has a molecular weight of 360.57 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene is sourced from PubChem (CID 114674041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).