4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

C8H5F3O2S — CID 5601

IUPAC4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKeyTXBBUSUXYMIVOS-UHFFFAOYSA-N
MW222.19 g/mol
LogP2.45
Rot. Bonds3

About 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 5601) has the molecular formula C8H5F3O2S and a molecular weight of 222.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
PubChem CID5601
Molecular FormulaC8H5F3O2S
Molecular Weight222.19 g/mol
Exact Mass222.00
IUPAC Name4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKeyTXBBUSUXYMIVOS-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.45
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

2-Acetylthiophene
CID 6920
2-Propionylthiophene
CID 26179
2-Acetyl-5-methylthiophene
CID 83655
2-Butanoylthiophene
CID 79248
2-Pentanoylthiophene
CID 574100
1,4-di(2'-Thienyl)-1,4-butadione
CID 151814
1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
CID 68411
5-Acetyl-2,2'-bithienyl
CID 606422
2,2'-Thenil
CID 275005
Ethanone, 2,2,2-trifluoro-1-(2-thienyl)-
CID 136464
2-(n-Heptanoyl)thiophene
CID 141581
1-(5-Methyl-2-thienyl)-1-propanone
CID 580407

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (CID 5601) is 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1cccs1.
What is the InChIKey of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is TXBBUSUXYMIVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2.
What are the key properties of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 222.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 5601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).