5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole

C12H17F4N3O2 — CID 103472983

IUPAC5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(COCC(F)(F)C(F)F)no2)CCNC1
InChIInChI=1S/C12H17F4N3O2/c1-2-11(3-4-17-6-11)10-18-8(19-21-10)5-20-7-12(15,16)9(13)14/h9,17H,2-7H2,1H3
InChIKeyLXZKNGCFVCKLBO-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.13
Rot. Bonds7

About 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole

5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole (PubChem CID 103472983) has the molecular formula C12H17F4N3O2 and a molecular weight of 311.28 g/mol. Its IUPAC name is 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
PubChem CID103472983
Molecular FormulaC12H17F4N3O2
Molecular Weight311.28 g/mol
Exact Mass311.13
IUPAC Name5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(COCC(F)(F)C(F)F)no2)CCNC1
InChIInChI=1S/C12H17F4N3O2/c1-2-11(3-4-17-6-11)10-18-8(19-21-10)5-20-7-12(15,16)9(13)14/h9,17H,2-7H2,1H3
InChIKeyLXZKNGCFVCKLBO-UHFFFAOYSA-N
XLogP2.13
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.13
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 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole (CID 103472983) is 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole is CCC1(c2nc(COCC(F)(F)C(F)F)no2)CCNC1.
What is the InChIKey of 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The InChIKey is LXZKNGCFVCKLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O2/c1-2-11(3-4-17-6-11)10-18-8(19-21-10)5-20-7-12(15,16)9(13)14/h9,17H,2-7H2,1H3.
What are the key properties of 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole has a molecular weight of 311.28 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylpyrrolidin-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103472983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).