1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone

C12H14FNOS — CID 129125297

IUPAC1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone
SMILESC=C(F)/C=C(/N)c1c(C)sc(C(C)=O)c1C
InChIInChI=1S/C12H14FNOS/c1-6(13)5-10(14)11-7(2)12(8(3)15)16-9(11)4/h5H,1,14H2,2-4H3/b10-5+
InChIKeyOKKYWAFNICXTKW-BJMVGYQFSA-N
MW239.31 g/mol
LogP3.35
Rot. Bonds3

About 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone

1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone (PubChem CID 129125297) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone
PubChem CID129125297
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone
SMILESC=C(F)/C=C(/N)c1c(C)sc(C(C)=O)c1C
InChIInChI=1S/C12H14FNOS/c1-6(13)5-10(14)11-7(2)12(8(3)15)16-9(11)4/h5H,1,14H2,2-4H3/b10-5+
InChIKeyOKKYWAFNICXTKW-BJMVGYQFSA-N
XLogP3.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone (CID 129125297) is 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone is C=C(F)/C=C(/N)c1c(C)sc(C(C)=O)c1C.
What is the InChIKey of 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone?
The InChIKey is OKKYWAFNICXTKW-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-6(13)5-10(14)11-7(2)12(8(3)15)16-9(11)4/h5H,1,14H2,2-4H3/b10-5+.
What are the key properties of 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone?
1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone has a molecular weight of 239.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone is sourced from PubChem (CID 129125297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).