ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate

C12H16F3NO3S — CID 103473378

IUPACethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(COCC(F)(F)F)n1
InChIInChI=1S/C12H16F3NO3S/c1-4-19-10(17)11(2,3)8-6-20-9(16-8)5-18-7-12(13,14)15/h6H,4-5,7H2,1-3H3
InChIKeyOEWIXCFRTAWDRQ-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.06
Rot. Bonds6

About ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate

ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 103473378) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate
PubChem CID103473378
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(COCC(F)(F)F)n1
InChIInChI=1S/C12H16F3NO3S/c1-4-19-10(17)11(2,3)8-6-20-9(16-8)5-18-7-12(13,14)15/h6H,4-5,7H2,1-3H3
InChIKeyOEWIXCFRTAWDRQ-UHFFFAOYSA-N
XLogP3.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate (CID 103473378) is ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)C(C)(C)c1csc(COCC(F)(F)F)n1.
What is the InChIKey of ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is OEWIXCFRTAWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-4-19-10(17)11(2,3)8-6-20-9(16-8)5-18-7-12(13,14)15/h6H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate?
ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 311.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103473378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).