3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

C12H18F3N3O — CID 63710522

IUPAC3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)CCc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C12H18F3N3O/c1-8(2)3-4-9-17-10(19-18-9)11(12(13,14)15)5-6-16-7-11/h8,16H,3-7H2,1-2H3
InChIKeyNXPFEWUAVAQUAL-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.45
Rot. Bonds4

About 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 63710522) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID63710522
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)CCc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C12H18F3N3O/c1-8(2)3-4-9-17-10(19-18-9)11(12(13,14)15)5-6-16-7-11/h8,16H,3-7H2,1-2H3
InChIKeyNXPFEWUAVAQUAL-UHFFFAOYSA-N
XLogP2.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 63710522) is 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is CC(C)CCc1noc(C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is NXPFEWUAVAQUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-8(2)3-4-9-17-10(19-18-9)11(12(13,14)15)5-6-16-7-11/h8,16H,3-7H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 277.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 63710522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).