1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene

C7H4BrF2NO3 — CID 118847379

IUPAC1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(OCF)c(F)cc1Br
InChIInChI=1S/C7H4BrF2NO3/c8-4-1-5(10)7(14-3-9)2-6(4)11(12)13/h1-2H,3H2
InChIKeyFKWOEVDKKDVYST-UHFFFAOYSA-N
MW268.01 g/mol
LogP2.80
Rot. Bonds3

About 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene

1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene (PubChem CID 118847379) has the molecular formula C7H4BrF2NO3 and a molecular weight of 268.01 g/mol. Its IUPAC name is 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene
PubChem CID118847379
Molecular FormulaC7H4BrF2NO3
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(OCF)c(F)cc1Br
InChIInChI=1S/C7H4BrF2NO3/c8-4-1-5(10)7(14-3-9)2-6(4)11(12)13/h1-2H,3H2
InChIKeyFKWOEVDKKDVYST-UHFFFAOYSA-N
XLogP2.80
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 52.80
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

1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
1-bromo-2-ethoxy-5-fluoro-4-nitrobenzene
CID 13281435
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
1-bromo-2,4,5-trinitrobenzene
CID 13333986
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene?
The IUPAC name of 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene (CID 118847379) is 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene.
What is the SMILES notation for 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene?
The canonical SMILES for 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene is O=[N+]([O-])c1cc(OCF)c(F)cc1Br.
What is the InChIKey of 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene?
The InChIKey is FKWOEVDKKDVYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO3/c8-4-1-5(10)7(14-3-9)2-6(4)11(12)13/h1-2H,3H2.
What are the key properties of 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene?
1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene has a molecular weight of 268.01 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene is sourced from PubChem (CID 118847379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).