1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone

C13H10FNO4S — CID 115964314

IUPAC1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(C)c2)s1
InChIInChI=1S/C13H10FNO4S/c1-7-5-9(3-4-10(7)14)19-13-11(15(17)18)6-12(20-13)8(2)16/h3-6H,1-2H3
InChIKeyDKOYECOGPWJJKY-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.10
Rot. Bonds4

About 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone

1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964314) has the molecular formula C13H10FNO4S and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
PubChem CID115964314
Molecular FormulaC13H10FNO4S
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(C)c2)s1
InChIInChI=1S/C13H10FNO4S/c1-7-5-9(3-4-10(7)14)19-13-11(15(17)18)6-12(20-13)8(2)16/h3-6H,1-2H3
InChIKeyDKOYECOGPWJJKY-UHFFFAOYSA-N
XLogP4.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.10
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

1-[5-(4-iodophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 112623148
1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
CID 115964230
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 107099850
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-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451137
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
CID 115964215
tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate
CID 86639286

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone (CID 115964314) is 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(C)c2)s1.
What is the InChIKey of 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is DKOYECOGPWJJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO4S/c1-7-5-9(3-4-10(7)14)19-13-11(15(17)18)6-12(20-13)8(2)16/h3-6H,1-2H3.
What are the key properties of 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone?
1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 295.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).