tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate

C10H12F3NO2S — CID 53419952

IUPACtert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C10H12F3NO2S/c1-9(2,3)16-8(15)4-7-14-6(5-17-7)10(11,12)13/h5H,4H2,1-3H3
InChIKeyVGRBHNDFPLOYDW-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate

tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate (PubChem CID 53419952) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
PubChem CID53419952
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C10H12F3NO2S/c1-9(2,3)16-8(15)4-7-14-6(5-17-7)10(11,12)13/h5H,4H2,1-3H3
InChIKeyVGRBHNDFPLOYDW-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate (CID 53419952) is tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate is CC(C)(C)OC(=O)Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate?
The InChIKey is VGRBHNDFPLOYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-9(2,3)16-8(15)4-7-14-6(5-17-7)10(11,12)13/h5H,4H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate?
tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate has a molecular weight of 267.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 53419952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).