(2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate

C8H8F3NO2S — CID 151374872

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate
SMILESCC(C)c1nc(OC(=O)C(F)(F)F)cs1
InChIInChI=1S/C8H8F3NO2S/c1-4(2)6-12-5(3-15-6)14-7(13)8(9,10)11/h3-4H,1-2H3
InChIKeyORFCNMZYACOLBU-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.73
Rot. Bonds2

About (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate

(2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate (PubChem CID 151374872) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate
PubChem CID151374872
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate
SMILESCC(C)c1nc(OC(=O)C(F)(F)F)cs1
InChIInChI=1S/C8H8F3NO2S/c1-4(2)6-12-5(3-15-6)14-7(13)8(9,10)11/h3-4H,1-2H3
InChIKeyORFCNMZYACOLBU-UHFFFAOYSA-N
XLogP2.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate (CID 151374872) is (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate is CC(C)c1nc(OC(=O)C(F)(F)F)cs1.
What is the InChIKey of (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate?
The InChIKey is ORFCNMZYACOLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-4(2)6-12-5(3-15-6)14-7(13)8(9,10)11/h3-4H,1-2H3.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate?
(2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate has a molecular weight of 239.22 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 151374872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).