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

C9H3ClF4N2OS — CID 102747083

IUPAC3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole
SMILESFc1ccc(Oc2nsnc2Cl)cc1C(F)(F)F
InChIInChI=1S/C9H3ClF4N2OS/c10-7-8(16-18-15-7)17-4-1-2-6(11)5(3-4)9(12,13)14/h1-3H
InChIKeyRALQKGOKPUQRPC-UHFFFAOYSA-N
MW298.65 g/mol
LogP4.14
Rot. Bonds2

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

3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole (PubChem CID 102747083) has the molecular formula C9H3ClF4N2OS and a molecular weight of 298.65 g/mol. Its IUPAC name is 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole
PubChem CID102747083
Molecular FormulaC9H3ClF4N2OS
Molecular Weight298.65 g/mol
Exact Mass297.96
IUPAC Name3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole
SMILESFc1ccc(Oc2nsnc2Cl)cc1C(F)(F)F
InChIInChI=1S/C9H3ClF4N2OS/c10-7-8(16-18-15-7)17-4-1-2-6(11)5(3-4)9(12,13)14/h1-3H
InChIKeyRALQKGOKPUQRPC-UHFFFAOYSA-N
XLogP4.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.65
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole (CID 102747083) is 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole is Fc1ccc(Oc2nsnc2Cl)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole?
The InChIKey is RALQKGOKPUQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF4N2OS/c10-7-8(16-18-15-7)17-4-1-2-6(11)5(3-4)9(12,13)14/h1-3H.
What are the key properties of 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole?
3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole has a molecular weight of 298.65 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 102747083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).