1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one

C9H10F3NOS — CID 70665471

IUPAC1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
SMILESCCCC(=O)c1csc(CC(F)(F)F)n1
InChIInChI=1S/C9H10F3NOS/c1-2-3-7(14)6-5-15-8(13-6)4-9(10,11)12/h5H,2-4H2,1H3
InChIKeyCJPTXHXOHNYLEN-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.23
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one

1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one (PubChem CID 70665471) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
PubChem CID70665471
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
SMILESCCCC(=O)c1csc(CC(F)(F)F)n1
InChIInChI=1S/C9H10F3NOS/c1-2-3-7(14)6-5-15-8(13-6)4-9(10,11)12/h5H,2-4H2,1H3
InChIKeyCJPTXHXOHNYLEN-UHFFFAOYSA-N
XLogP3.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one?
The IUPAC name of 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one (CID 70665471) is 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one is CCCC(=O)c1csc(CC(F)(F)F)n1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one?
The InChIKey is CJPTXHXOHNYLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-2-3-7(14)6-5-15-8(13-6)4-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one?
1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one has a molecular weight of 237.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one is sourced from PubChem (CID 70665471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).