3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole

C9H12F4N4O — CID 120956490

IUPAC3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(C(F)(F)C(F)F)n1
InChIInChI=1S/C9H12F4N4O/c1-17-3-2-14-4-5(17)6-15-8(18-16-6)9(12,13)7(10)11/h5,7,14H,2-4H2,1H3
InChIKeyOCZWAPCTPOWKHD-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.00
Rot. Bonds3

About 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole (PubChem CID 120956490) has the molecular formula C9H12F4N4O and a molecular weight of 268.21 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
PubChem CID120956490
Molecular FormulaC9H12F4N4O
Molecular Weight268.21 g/mol
Exact Mass268.09
IUPAC Name3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(C(F)(F)C(F)F)n1
InChIInChI=1S/C9H12F4N4O/c1-17-3-2-14-4-5(17)6-15-8(18-16-6)9(12,13)7(10)11/h5,7,14H,2-4H2,1H3
InChIKeyOCZWAPCTPOWKHD-UHFFFAOYSA-N
XLogP1.00
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole (CID 120956490) is 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(C(F)(F)C(F)F)n1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
The InChIKey is OCZWAPCTPOWKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N4O/c1-17-3-2-14-4-5(17)6-15-8(18-16-6)9(12,13)7(10)11/h5,7,14H,2-4H2,1H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole has a molecular weight of 268.21 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 120956490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).