2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C13H15F3N2O2S — CID 169169840

IUPAC2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)s1.N#CCC1CCC1
InChIInChI=1S/C7H6F3NO2S.C6H9N/c1-2-13-5(12)4-3-11-6(14-4)7(8,9)10;7-5-4-6-2-1-3-6/h3H,2H2,1H3;6H,1-4H2
InChIKeyIFPHIWWCLFMQEY-UHFFFAOYSA-N
MW320.34 g/mol
LogP4.04
Rot. Bonds3

About 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 169169840) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID169169840
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)s1.N#CCC1CCC1
InChIInChI=1S/C7H6F3NO2S.C6H9N/c1-2-13-5(12)4-3-11-6(14-4)7(8,9)10;7-5-4-6-2-1-3-6/h3H,2H2,1H3;6H,1-4H2
InChIKeyIFPHIWWCLFMQEY-UHFFFAOYSA-N
XLogP4.04
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 169169840) is 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)s1.N#CCC1CCC1.
What is the InChIKey of 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is IFPHIWWCLFMQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S.C6H9N/c1-2-13-5(12)4-3-11-6(14-4)7(8,9)10;7-5-4-6-2-1-3-6/h3H,2H2,1H3;6H,1-4H2.
What are the key properties of 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 320.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylacetonitrile;ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169169840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).