1-(3-fluorothiophen-2-yl)butane-1,3-dione

C8H7FO2S — CID 174590149

IUPAC1-(3-fluorothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1sccc1F
InChIInChI=1S/C8H7FO2S/c1-5(10)4-7(11)8-6(9)2-3-12-8/h2-3H,4H2,1H3
InChIKeySASGORJIFWSTGJ-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-fluorothiophen-2-yl)butane-1,3-dione

1-(3-fluorothiophen-2-yl)butane-1,3-dione (PubChem CID 174590149) has the molecular formula C8H7FO2S and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(3-fluorothiophen-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-fluorothiophen-2-yl)butane-1,3-dione
PubChem CID174590149
Molecular FormulaC8H7FO2S
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name1-(3-fluorothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1sccc1F
InChIInChI=1S/C8H7FO2S/c1-5(10)4-7(11)8-6(9)2-3-12-8/h2-3H,4H2,1H3
InChIKeySASGORJIFWSTGJ-UHFFFAOYSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;3-fluorothiophene-2-carboxylic acid
CID 142472741
N-but-2-ynyl-3-fluorothiophene-2-carboxamide
CID 131047851
1-(3-fluorothiophen-2-yl)-2,3-dimethylbutan-1-one
CID 130642481
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-fluorothiophene-2-carboxamide
CID 130594260
(1-ethylimidazol-2-yl)-(3-fluorothiophen-2-yl)methanone
CID 130594368
(1-ethylpyrazol-4-yl)-(3-fluorothiophen-2-yl)methanone
CID 130594522
3-fluoro-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 136545116
N-(3-methylthiophen-2-yl)-3-oxobutanamide
CID 115176235
1-(2-acetylthiophen-3-yl)ethanone
CID 69091147
3-fluoro-N-(2-naphthalen-1-ylethyl)thiophene-2-carboxamide
CID 154857590

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorothiophen-2-yl)butane-1,3-dione?
The IUPAC name of 1-(3-fluorothiophen-2-yl)butane-1,3-dione (CID 174590149) is 1-(3-fluorothiophen-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3-fluorothiophen-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(3-fluorothiophen-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1sccc1F.
What is the InChIKey of 1-(3-fluorothiophen-2-yl)butane-1,3-dione?
The InChIKey is SASGORJIFWSTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2S/c1-5(10)4-7(11)8-6(9)2-3-12-8/h2-3H,4H2,1H3.
What are the key properties of 1-(3-fluorothiophen-2-yl)butane-1,3-dione?
1-(3-fluorothiophen-2-yl)butane-1,3-dione has a molecular weight of 186.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorothiophen-2-yl)butane-1,3-dione is sourced from PubChem (CID 174590149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).