1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one

C12H16F3NOS — CID 79954595

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
SMILESCC(C)(C)c1csc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C12H16F3NOS/c1-11(2,3)9-7-18-10(16-9)6-8(17)4-5-12(13,14)15/h7H,4-6H2,1-3H3
InChIKeyHTOZCGDFEWCQAF-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.89
Rot. Bonds4

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one (PubChem CID 79954595) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
PubChem CID79954595
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
SMILESCC(C)(C)c1csc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C12H16F3NOS/c1-11(2,3)9-7-18-10(16-9)6-8(17)4-5-12(13,14)15/h7H,4-6H2,1-3H3
InChIKeyHTOZCGDFEWCQAF-UHFFFAOYSA-N
XLogP3.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214275
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3,5-difluorophenyl)propan-2-one
CID 79827680
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenylpentan-2-one
CID 105118402
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
CID 79819641
1-(2-amino-1,3-thiazol-4-yl)-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116575717
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
CID 105118447
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one (CID 79954595) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one is CC(C)(C)c1csc(CC(=O)CCC(F)(F)F)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one?
The InChIKey is HTOZCGDFEWCQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-11(2,3)9-7-18-10(16-9)6-8(17)4-5-12(13,14)15/h7H,4-6H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one has a molecular weight of 279.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 79954595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).