2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C12H16F3NO2S — CID 106782649

IUPAC2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOC(C(=O)c1cnc(C(F)(F)F)s1)C(C)(C)C
InChIInChI=1S/C12H16F3NO2S/c1-5-18-9(11(2,3)4)8(17)7-6-16-10(19-7)12(13,14)15/h6,9H,5H2,1-4H3
InChIKeyJFJYGNWECCNDEH-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.80
Rot. Bonds4

About 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782649) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782649
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOC(C(=O)c1cnc(C(F)(F)F)s1)C(C)(C)C
InChIInChI=1S/C12H16F3NO2S/c1-5-18-9(11(2,3)4)8(17)7-6-16-10(19-7)12(13,14)15/h6,9H,5H2,1-4H3
InChIKeyJFJYGNWECCNDEH-UHFFFAOYSA-N
XLogP3.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-1-one
CID 106784643
2-ethoxy-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782652
3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
2-amino-2-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784750
4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784866
3-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784989
2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784634
2-(tert-butylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784739
2-(diethylamino)-2-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782562
3-(dimethylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782611
2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylic acid
CID 141374832
2-(1-ethoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 54595729

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782649) is 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CCOC(C(=O)c1cnc(C(F)(F)F)s1)C(C)(C)C.
What is the InChIKey of 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is JFJYGNWECCNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-5-18-9(11(2,3)4)8(17)7-6-16-10(19-7)12(13,14)15/h6,9H,5H2,1-4H3.
What are the key properties of 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 295.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).