1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione

C7H4F3NO2S — CID 118703185

IUPAC1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione
SMILESO=C(CF)C(=O)C(F)(F)c1nccs1
InChIInChI=1S/C7H4F3NO2S/c8-3-4(12)5(13)7(9,10)6-11-1-2-14-6/h1-2H,3H2
InChIKeyDEYFXWIOCIBUEV-UHFFFAOYSA-N
MW223.17 g/mol
LogP1.34
Rot. Bonds4

About 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione

1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione (PubChem CID 118703185) has the molecular formula C7H4F3NO2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione.

Molecular Properties

Compound Name1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione
PubChem CID118703185
Molecular FormulaC7H4F3NO2S
Molecular Weight223.17 g/mol
Exact Mass222.99
IUPAC Name1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione
SMILESO=C(CF)C(=O)C(F)(F)c1nccs1
InChIInChI=1S/C7H4F3NO2S/c8-3-4(12)5(13)7(9,10)6-11-1-2-14-6/h1-2H,3H2
InChIKeyDEYFXWIOCIBUEV-UHFFFAOYSA-N
XLogP1.34
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione?
The IUPAC name of 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione (CID 118703185) is 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione.
What is the SMILES notation for 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione?
The canonical SMILES for 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione is O=C(CF)C(=O)C(F)(F)c1nccs1.
What is the InChIKey of 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione?
The InChIKey is DEYFXWIOCIBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-3-4(12)5(13)7(9,10)6-11-1-2-14-6/h1-2H,3H2.
What are the key properties of 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione?
1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione has a molecular weight of 223.17 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trifluoro-1-(1,3-thiazol-2-yl)butane-2,3-dione is sourced from PubChem (CID 118703185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).