4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione

C17H12F4O2S — CID 19356032

IUPAC4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione
SMILESCSc1ccc(C(=O)C(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12F4O2S/c1-24-13-8-4-11(5-9-13)15(22)14(16(23)17(19,20)21)10-2-6-12(18)7-3-10/h2-9,14H,1H3
InChIKeyOSTLZNCMRREFSE-UHFFFAOYSA-N
MW356.34 g/mol
LogP4.65
Rot. Bonds5

About 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione

4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione (PubChem CID 19356032) has the molecular formula C17H12F4O2S and a molecular weight of 356.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione
PubChem CID19356032
Molecular FormulaC17H12F4O2S
Molecular Weight356.34 g/mol
Exact Mass356.05
IUPAC Name4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione
SMILESCSc1ccc(C(=O)C(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12F4O2S/c1-24-13-8-4-11(5-9-13)15(22)14(16(23)17(19,20)21)10-2-6-12(18)7-3-10/h2-9,14H,1H3
InChIKeyOSTLZNCMRREFSE-UHFFFAOYSA-N
XLogP4.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione (CID 19356032) is 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione is CSc1ccc(C(=O)C(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1.
What is the InChIKey of 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione?
The InChIKey is OSTLZNCMRREFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4O2S/c1-24-13-8-4-11(5-9-13)15(22)14(16(23)17(19,20)21)10-2-6-12(18)7-3-10/h2-9,14H,1H3.
What are the key properties of 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione?
4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione has a molecular weight of 356.34 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione is sourced from PubChem (CID 19356032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).