1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone

C12H6BrF2NO4S — CID 107099850

IUPAC1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2cc(Br)cc(F)c2F)s1
InChIInChI=1S/C12H6BrF2NO4S/c1-5(17)10-4-8(16(18)19)12(21-10)20-9-3-6(13)2-7(14)11(9)15/h2-4H,1H3
InChIKeyYDHMJGITZWJTFV-UHFFFAOYSA-N
MW378.15 g/mol
LogP4.69
Rot. Bonds4

About 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone

1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone (PubChem CID 107099850) has the molecular formula C12H6BrF2NO4S and a molecular weight of 378.15 g/mol. Its IUPAC name is 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
PubChem CID107099850
Molecular FormulaC12H6BrF2NO4S
Molecular Weight378.15 g/mol
Exact Mass376.92
IUPAC Name1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2cc(Br)cc(F)c2F)s1
InChIInChI=1S/C12H6BrF2NO4S/c1-5(17)10-4-8(16(18)19)12(21-10)20-9-3-6(13)2-7(14)11(9)15/h2-4H,1H3
InChIKeyYDHMJGITZWJTFV-UHFFFAOYSA-N
XLogP4.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964314
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964241
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-[5-(4-iodophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 112623148
1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
CID 115964230
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
4-(5-bromo-2,3-difluorophenoxy)-6-chloro-5-nitropyrimidine
CID 107098107
3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline
CID 107102649
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
CID 115964215

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone (CID 107099850) is 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Oc2cc(Br)cc(F)c2F)s1.
What is the InChIKey of 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is YDHMJGITZWJTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF2NO4S/c1-5(17)10-4-8(16(18)19)12(21-10)20-9-3-6(13)2-7(14)11(9)15/h2-4H,1H3.
What are the key properties of 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone?
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 378.15 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 107099850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).