1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one

C10H9BrFNO4 — CID 103483442

IUPAC1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
SMILESCCC(=O)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO4/c1-2-6(14)5-17-10-4-8(12)7(11)3-9(10)13(15)16/h3-4H,2,5H2,1H3
InChIKeyFSOIPNDGUFKWLP-UHFFFAOYSA-N
MW306.09 g/mol
LogP2.85
Rot. Bonds5

About 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one

1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one (PubChem CID 103483442) has the molecular formula C10H9BrFNO4 and a molecular weight of 306.09 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
PubChem CID103483442
Molecular FormulaC10H9BrFNO4
Molecular Weight306.09 g/mol
Exact Mass304.97
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
SMILESCCC(=O)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO4/c1-2-6(14)5-17-10-4-8(12)7(11)3-9(10)13(15)16/h3-4H,2,5H2,1H3
InChIKeyFSOIPNDGUFKWLP-UHFFFAOYSA-N
XLogP2.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanimidamide
CID 103483313
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 103483425
ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
CID 103483106
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797
2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide
CID 103484134

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one (CID 103483442) is 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one is CCC(=O)COc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one?
The InChIKey is FSOIPNDGUFKWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4/c1-2-6(14)5-17-10-4-8(12)7(11)3-9(10)13(15)16/h3-4H,2,5H2,1H3.
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one?
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one has a molecular weight of 306.09 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one is sourced from PubChem (CID 103483442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).