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

C9H10F3NOS — CID 106782491

IUPAC2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCC(C)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-3-5(2)7(14)6-4-13-8(15-6)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyJFCLSBVCNGFEJX-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.39
Rot. Bonds3

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

2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782491) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782491
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCC(C)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-3-5(2)7(14)6-4-13-8(15-6)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyJFCLSBVCNGFEJX-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 57620089
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 62652804
1-[2-(3-Aminocyclopentyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
CID 70850656
1-(2-(Trifluoromethyl)thiazol-5-yl)ethanone
CID 72214632
2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782432
3-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopentan-1-one
CID 106784117
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 129269984
2,2-Dimethyl-1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 137444337
Carbanide;2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethanone;tungsten
CID 161822031
2,2,2-Trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone
CID 163453156
(2-Methyl-1,3-thiazol-5-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 165405000
2-Cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile
CID 169169382

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782491) is 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CCC(C)C(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is JFCLSBVCNGFEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-3-5(2)7(14)6-4-13-8(15-6)9(10,11)12/h4-5H,3H2,1-2H3.
What are the key properties of 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 237.25 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).