ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate

C7H7F3N2O2S — CID 125426808

IUPACethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CC(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S/c1-2-14-6(13)5-12-11-4(15-5)3-7(8,9)10/h2-3H2,1H3
InChIKeyYYMAGSMSEOMCPH-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.82
Rot. Bonds3

About ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 125426808) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID125426808
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Nameethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CC(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S/c1-2-14-6(13)5-12-11-4(15-5)3-7(8,9)10/h2-3H2,1H3
InChIKeyYYMAGSMSEOMCPH-UHFFFAOYSA-N
XLogP1.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate (CID 125426808) is ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(CC(F)(F)F)s1.
What is the InChIKey of ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is YYMAGSMSEOMCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c1-2-14-6(13)5-12-11-4(15-5)3-7(8,9)10/h2-3H2,1H3.
What are the key properties of ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 240.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 125426808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).