2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole

C13H18F3N3O — CID 176677511

IUPAC2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C23CC(CC(C(F)(F)F)C2)N3C(C)C)o1
InChIInChI=1S/C13H18F3N3O/c1-7(2)19-10-4-9(13(14,15)16)5-12(19,6-10)11-18-17-8(3)20-11/h7,9-10H,4-6H2,1-3H3
InChIKeyIGWLCHNGZYGCKT-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.03
Rot. Bonds2

About 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole

2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole (PubChem CID 176677511) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole
PubChem CID176677511
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C23CC(CC(C(F)(F)F)C2)N3C(C)C)o1
InChIInChI=1S/C13H18F3N3O/c1-7(2)19-10-4-9(13(14,15)16)5-12(19,6-10)11-18-17-8(3)20-11/h7,9-10H,4-6H2,1-3H3
InChIKeyIGWLCHNGZYGCKT-UHFFFAOYSA-N
XLogP3.03
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole (CID 176677511) is 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole is Cc1nnc(C23CC(CC(C(F)(F)F)C2)N3C(C)C)o1.
What is the InChIKey of 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
The InChIKey is IGWLCHNGZYGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-7(2)19-10-4-9(13(14,15)16)5-12(19,6-10)11-18-17-8(3)20-11/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole has a molecular weight of 289.30 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 176677511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).