ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate

C12H8F4N2O2S — CID 21018912

IUPACethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)ns1
InChIInChI=1S/C12H8F4N2O2S/c1-2-20-11(19)10-17-9(18-21-10)6-3-4-7(8(13)5-6)12(14,15)16/h3-5H,2H2,1H3
InChIKeyKQDWCGVKRPORDL-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.54
Rot. Bonds3

About ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate

ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate (PubChem CID 21018912) has the molecular formula C12H8F4N2O2S and a molecular weight of 320.27 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate
PubChem CID21018912
Molecular FormulaC12H8F4N2O2S
Molecular Weight320.27 g/mol
Exact Mass320.02
IUPAC Nameethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)ns1
InChIInChI=1S/C12H8F4N2O2S/c1-2-20-11(19)10-17-9(18-21-10)6-3-4-7(8(13)5-6)12(14,15)16/h3-5H,2H2,1H3
InChIKeyKQDWCGVKRPORDL-UHFFFAOYSA-N
XLogP3.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate (CID 21018912) is ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)ns1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is KQDWCGVKRPORDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O2S/c1-2-20-11(19)10-17-9(18-21-10)6-3-4-7(8(13)5-6)12(14,15)16/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 320.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 21018912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).