1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione

C15H12F3NO2S — CID 22316697

IUPAC1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCCc1cc(C(=O)CC(=O)C(F)(F)F)ccc1-c1cscn1
InChIInChI=1S/C15H12F3NO2S/c1-2-9-5-10(13(20)6-14(21)15(16,17)18)3-4-11(9)12-7-22-8-19-12/h3-5,7-8H,2,6H2,1H3
InChIKeyWVANYFHMHBSDBY-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.08
Rot. Bonds5

About 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione

1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 22316697) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID22316697
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCCc1cc(C(=O)CC(=O)C(F)(F)F)ccc1-c1cscn1
InChIInChI=1S/C15H12F3NO2S/c1-2-9-5-10(13(20)6-14(21)15(16,17)18)3-4-11(9)12-7-22-8-19-12/h3-5,7-8H,2,6H2,1H3
InChIKeyWVANYFHMHBSDBY-UHFFFAOYSA-N
XLogP4.08
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione (CID 22316697) is 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione is CCc1cc(C(=O)CC(=O)C(F)(F)F)ccc1-c1cscn1.
What is the InChIKey of 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is WVANYFHMHBSDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-2-9-5-10(13(20)6-14(21)15(16,17)18)3-4-11(9)12-7-22-8-19-12/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 327.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 22316697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).