2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone

C8H4BrF2NO3 — CID 131580407

IUPAC2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
SMILESO=C(CBr)c1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrF2NO3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3H2
InChIKeyJNUJSJKPDGRWRV-UHFFFAOYSA-N
MW280.02 g/mol
LogP2.45
Rot. Bonds3

About 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone

2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone (PubChem CID 131580407) has the molecular formula C8H4BrF2NO3 and a molecular weight of 280.02 g/mol. Its IUPAC name is 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
PubChem CID131580407
Molecular FormulaC8H4BrF2NO3
Molecular Weight280.02 g/mol
Exact Mass278.93
IUPAC Name2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
SMILESO=C(CBr)c1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrF2NO3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3H2
InChIKeyJNUJSJKPDGRWRV-UHFFFAOYSA-N
XLogP2.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 52.45
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-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
2-bromo-1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 131414926
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
3,6-difluoro-2-nitrobenzamide
CID 131169296
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
2-bromo-1-(2-bromo-6-fluoro-3-hydroxyphenyl)ethanone
CID 130981592
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
CID 130895586
2-bromo-1-(2-bromo-3-chloro-6-fluorophenyl)ethanone
CID 122235406
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone (CID 131580407) is 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone is O=C(CBr)c1c(F)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone?
The InChIKey is JNUJSJKPDGRWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3H2.
What are the key properties of 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone?
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone has a molecular weight of 280.02 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone is sourced from PubChem (CID 131580407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).