1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione

C8H6F3NO2S — CID 123573167

IUPAC1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H6F3NO2S/c1-4(13)2-5(14)7-12-6(3-15-7)8(9,10)11/h3H,2H2,1H3
InChIKeyVZARBEPZAOTWOH-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.32
Rot. Bonds3

About 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione

1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione (PubChem CID 123573167) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione
PubChem CID123573167
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H6F3NO2S/c1-4(13)2-5(14)7-12-6(3-15-7)8(9,10)11/h3H,2H2,1H3
InChIKeyVZARBEPZAOTWOH-UHFFFAOYSA-N
XLogP2.32
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.32
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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Related Compounds

1-(4-Methyl-1,3-thiazol-2-yl)propan-1-one
CID 20560352
2,2,2-Trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one
CID 22106690
1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]ethan-1-one
CID 53402794
2-Methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-one
CID 67968357
Ethyl 3-oxo-3-(4-(trifluoromethyl)thiazol-2-yl)propanoate
CID 68160095
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
CID 70665471
1-(2-(Trifluoromethyl)thiazol-4-yl)ethanone
CID 82657163
Lithium;butane;2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 88359687
1-[4-(1,1,2,2,2-Pentafluoroethyl)-1,3-thiazol-2-yl]ethanone
CID 89014196
3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-one
CID 135125907
Ethane;1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
CID 144386443
1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]propan-1-one
CID 163518373

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione?
The IUPAC name of 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione (CID 123573167) is 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione?
The canonical SMILES for 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione is CC(=O)CC(=O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione?
The InChIKey is VZARBEPZAOTWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c1-4(13)2-5(14)7-12-6(3-15-7)8(9,10)11/h3H,2H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione?
1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione has a molecular weight of 237.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione is sourced from PubChem (CID 123573167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).