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

C9H10F3NOS — CID 106782430

IUPAC3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCC(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-5(2)3-6(14)7-4-13-8(15-7)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyPXRKGYTYLUUEGR-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.39
Rot. Bonds3

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

3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782430) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782430
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCC(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-5(2)3-6(14)7-4-13-8(15-7)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyPXRKGYTYLUUEGR-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

3-(dimethylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782611
2-(tert-butylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784739
4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784647
3-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784989
2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784740
4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one
CID 106784127
2-amino-2-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784750
2-(1,3-dioxolan-2-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106785008
3-(4-methylphenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784958
4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784866
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782474
2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784634

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782430) is 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CC(C)CC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is PXRKGYTYLUUEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-5(2)3-6(14)7-4-13-8(15-7)9(10,11)12/h4-5H,3H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
3-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 3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).