5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole

C5F8N2S — CID 139959854

IUPAC5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole
SMILESFc1nc(C(F)(F)C(F)(F)C(F)(F)F)ns1
InChIInChI=1S/C5F8N2S/c6-2-14-1(15-16-2)3(7,8)4(9,10)5(11,12)13
InChIKeyJKUDPAUENXFNJM-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.97
Rot. Bonds2

About 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole

5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole (PubChem CID 139959854) has the molecular formula C5F8N2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole
PubChem CID139959854
Molecular FormulaC5F8N2S
Molecular Weight272.12 g/mol
Exact Mass271.97
IUPAC Name5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole
SMILESFc1nc(C(F)(F)C(F)(F)C(F)(F)F)ns1
InChIInChI=1S/C5F8N2S/c6-2-14-1(15-16-2)3(7,8)4(9,10)5(11,12)13
InChIKeyJKUDPAUENXFNJM-UHFFFAOYSA-N
XLogP2.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 139959853
5-Chloro-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 65267359
5-Chloro-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 79964450
5-Bromo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 102617869
5-Bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 102618156
5-Iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 102618331
5-Iodo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 102618608

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole?
The IUPAC name of 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole (CID 139959854) is 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole is Fc1nc(C(F)(F)C(F)(F)C(F)(F)F)ns1.
What is the InChIKey of 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole?
The InChIKey is JKUDPAUENXFNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F8N2S/c6-2-14-1(15-16-2)3(7,8)4(9,10)5(11,12)13.
What are the key properties of 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole?
5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole has a molecular weight of 272.12 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 139959854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).