ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate

C9H10F3NO2S — CID 115422477

IUPACethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCC(F)(F)F)n1
InChIInChI=1S/C9H10F3NO2S/c1-2-15-8(14)6-5-16-7(13-6)3-4-9(10,11)12/h5H,2-4H2,1H3
InChIKeyQUSHZMOIACKERG-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate

ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate (PubChem CID 115422477) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
PubChem CID115422477
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Nameethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCC(F)(F)F)n1
InChIInChI=1S/C9H10F3NO2S/c1-2-15-8(14)6-5-16-7(13-6)3-4-9(10,11)12/h5H,2-4H2,1H3
InChIKeyQUSHZMOIACKERG-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate (CID 115422477) is ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCC(F)(F)F)n1.
What is the InChIKey of ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QUSHZMOIACKERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-2-15-8(14)6-5-16-7(13-6)3-4-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 253.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).