1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone

C12H6Br2FNO4S — CID 60778912

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2FNO4S/c13-11-4-7(12(14)21-11)9(17)5-20-10-2-1-6(16(18)19)3-8(10)15/h1-4H,5H2
InChIKeyGTQMBBXUFVWZPU-UHFFFAOYSA-N
MW439.06 g/mol
LogP4.58
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone (PubChem CID 60778912) has the molecular formula C12H6Br2FNO4S and a molecular weight of 439.06 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone
PubChem CID60778912
Molecular FormulaC12H6Br2FNO4S
Molecular Weight439.06 g/mol
Exact Mass436.84
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2FNO4S/c13-11-4-7(12(14)21-11)9(17)5-20-10-2-1-6(16(18)19)3-8(10)15/h1-4H,5H2
InChIKeyGTQMBBXUFVWZPU-UHFFFAOYSA-N
XLogP4.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.06
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 103588980
2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 81496873
1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
CID 43220072
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
1-(2-fluoro-4-nitrophenoxy)-3-phenylpropan-2-one
CID 61038327
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659315
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
N-(2-bromo-4-methylphenyl)-2-(2-fluoro-4-nitrophenoxy)acetamide
CID 55733652
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone (CID 60778912) is 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone?
The InChIKey is GTQMBBXUFVWZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2FNO4S/c13-11-4-7(12(14)21-11)9(17)5-20-10-2-1-6(16(18)19)3-8(10)15/h1-4H,5H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone has a molecular weight of 439.06 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone is sourced from PubChem (CID 60778912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).