5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole

C12H10F4N2O2S — CID 100673464

IUPAC5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole
SMILESCOCCc1nsc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F4N2O2S/c1-19-5-4-10-17-11(21-18-10)20-7-2-3-9(13)8(6-7)12(14,15)16/h2-3,6H,4-5H2,1H3
InChIKeyOKKWTTYVAOJCBO-UHFFFAOYSA-N
MW322.28 g/mol
LogP3.68
Rot. Bonds5

About 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole

5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole (PubChem CID 100673464) has the molecular formula C12H10F4N2O2S and a molecular weight of 322.28 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole
PubChem CID100673464
Molecular FormulaC12H10F4N2O2S
Molecular Weight322.28 g/mol
Exact Mass322.04
IUPAC Name5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole
SMILESCOCCc1nsc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F4N2O2S/c1-19-5-4-10-17-11(21-18-10)20-7-2-3-9(13)8(6-7)12(14,15)16/h2-3,6H,4-5H2,1H3
InChIKeyOKKWTTYVAOJCBO-UHFFFAOYSA-N
XLogP3.68
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole (CID 100673464) is 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole is COCCc1nsc(Oc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The InChIKey is OKKWTTYVAOJCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O2S/c1-19-5-4-10-17-11(21-18-10)20-7-2-3-9(13)8(6-7)12(14,15)16/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole has a molecular weight of 322.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-(2-methoxyethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 100673464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).