1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one

C9H10F3NOS — CID 58458828

IUPAC1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCc1nc(C)c(C(=O)CCC(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-5-8(15-6(2)13-5)7(14)3-4-9(10,11)12/h3-4H2,1-2H3
InChIKeyZIRHXXCQSHPDQE-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.29
Rot. Bonds3

About 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one

1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 58458828) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one
PubChem CID58458828
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCc1nc(C)c(C(=O)CCC(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-5-8(15-6(2)13-5)7(14)3-4-9(10,11)12/h3-4H2,1-2H3
InChIKeyZIRHXXCQSHPDQE-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one (CID 58458828) is 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one is Cc1nc(C)c(C(=O)CCC(F)(F)F)s1.
What is the InChIKey of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is ZIRHXXCQSHPDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-5-8(15-6(2)13-5)7(14)3-4-9(10,11)12/h3-4H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one?
1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 237.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 58458828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).