5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C13H18F3N3O — CID 66470088

IUPAC5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(C2CCC3CCCCC3N2)n1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)7-11-18-12(20-19-11)10-6-5-8-3-1-2-4-9(8)17-10/h8-10,17H,1-7H2
InChIKeyXWWZARPKKPYWLS-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.16
Rot. Bonds2

About 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 66470088) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID66470088
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(C2CCC3CCCCC3N2)n1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)7-11-18-12(20-19-11)10-6-5-8-3-1-2-4-9(8)17-10/h8-10,17H,1-7H2
InChIKeyXWWZARPKKPYWLS-UHFFFAOYSA-N
XLogP3.16
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 66470088) is 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is FC(F)(F)Cc1noc(C2CCC3CCCCC3N2)n1.
What is the InChIKey of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is XWWZARPKKPYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c14-13(15,16)7-11-18-12(20-19-11)10-6-5-8-3-1-2-4-9(8)17-10/h8-10,17H,1-7H2.
What are the key properties of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 289.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66470088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).