1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone

C8H4BrClFNO3 — CID 131626004

IUPAC1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
SMILESO=C(CCl)c1cc(Br)cc([N+](=O)[O-])c1F
InChIInChI=1S/C8H4BrClFNO3/c9-4-1-5(7(13)3-10)8(11)6(2-4)12(14)15/h1-2H,3H2
InChIKeyRSZUEKCUHBWIPH-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.92
Rot. Bonds3

About 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone

1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone (PubChem CID 131626004) has the molecular formula C8H4BrClFNO3 and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
PubChem CID131626004
Molecular FormulaC8H4BrClFNO3
Molecular Weight296.48 g/mol
Exact Mass294.90
IUPAC Name1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
SMILESO=C(CCl)c1cc(Br)cc([N+](=O)[O-])c1F
InChIInChI=1S/C8H4BrClFNO3/c9-4-1-5(7(13)3-10)8(11)6(2-4)12(14)15/h1-2H,3H2
InChIKeyRSZUEKCUHBWIPH-UHFFFAOYSA-N
XLogP2.92
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.92
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

2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
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CID 131613589
5-bromo-2-fluoro-3-nitrophenol
CID 131137935
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
5-bromo-2-chloro-3-nitrobenzoic acid
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CID 131620004
1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
CID 171023003
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
CID 131404425
5-chloro-2-fluoro-3-nitrobenzoyl chloride
CID 165349862
5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 131050884
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
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CID 21091423

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone (CID 131626004) is 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone is O=C(CCl)c1cc(Br)cc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone?
The InChIKey is RSZUEKCUHBWIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFNO3/c9-4-1-5(7(13)3-10)8(11)6(2-4)12(14)15/h1-2H,3H2.
What are the key properties of 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone?
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone has a molecular weight of 296.48 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 131626004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).