5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

C12H18F3N3O2 — CID 103472505

IUPAC5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(COCC(F)(F)F)no2)CCNC1
InChIInChI=1S/C12H18F3N3O2/c1-2-3-11(4-5-16-7-11)10-17-9(18-20-10)6-19-8-12(13,14)15/h16H,2-8H2,1H3
InChIKeyJIMCCMLYDSEVQN-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.18
Rot. Bonds6

About 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 103472505) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID103472505
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(COCC(F)(F)F)no2)CCNC1
InChIInChI=1S/C12H18F3N3O2/c1-2-3-11(4-5-16-7-11)10-17-9(18-20-10)6-19-8-12(13,14)15/h16H,2-8H2,1H3
InChIKeyJIMCCMLYDSEVQN-UHFFFAOYSA-N
XLogP2.18
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-methoxyethyl)cyclobutyl]-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 164639910
5-(3-Ethylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 63144875
5-(3-Propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 63144920
3-Cyclohexyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63708362
3-(Propoxymethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63708363
3-(4-Methylcyclohexyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63708709
3-Cyclopentyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63709985
3-(2-Methoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63710343
3-(Methoxymethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63710521
3-(3-Methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63710522
3-(Oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63710699
3-(1-Ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 64539221

Frequently Asked Questions

What is the IUPAC name of 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 103472505) is 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is CCCC1(c2nc(COCC(F)(F)F)no2)CCNC1.
What is the InChIKey of 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is JIMCCMLYDSEVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-2-3-11(4-5-16-7-11)10-17-9(18-20-10)6-19-8-12(13,14)15/h16H,2-8H2,1H3.
What are the key properties of 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 293.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103472505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).