3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole

C9H12F4N4O — CID 104632872

IUPAC3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)C(F)(F)c1nc(CN2CCNCC2)no1
InChIInChI=1S/C9H12F4N4O/c10-7(11)9(12,13)8-15-6(16-18-8)5-17-3-1-14-2-4-17/h7,14H,1-5H2
InChIKeyJDJYSLBABMEWKE-UHFFFAOYSA-N
MW268.21 g/mol
LogP0.83
Rot. Bonds4

About 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole

3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole (PubChem CID 104632872) has the molecular formula C9H12F4N4O and a molecular weight of 268.21 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
PubChem CID104632872
Molecular FormulaC9H12F4N4O
Molecular Weight268.21 g/mol
Exact Mass268.09
IUPAC Name3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)C(F)(F)c1nc(CN2CCNCC2)no1
InChIInChI=1S/C9H12F4N4O/c10-7(11)9(12,13)8-15-6(16-18-8)5-17-3-1-14-2-4-17/h7,14H,1-5H2
InChIKeyJDJYSLBABMEWKE-UHFFFAOYSA-N
XLogP0.83
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 104632652
5-(2-methylbutan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 55200842
5-pentan-3-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342267
3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103211775
3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
CID 120956490
3-piperidin-4-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
CID 79660117
5-(3-methylbutyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342313
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
CID 54592664
3-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982846
5-(5-chloro-2-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342697
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
5-naphthalen-2-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 42879628

Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole (CID 104632872) is 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole is FC(F)C(F)(F)c1nc(CN2CCNCC2)no1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
The InChIKey is JDJYSLBABMEWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N4O/c10-7(11)9(12,13)8-15-6(16-18-8)5-17-3-1-14-2-4-17/h7,14H,1-5H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole has a molecular weight of 268.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 104632872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).