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

C10H12F3N3O — CID 176941240

IUPAC2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C23CC(CC(C(F)(F)F)C2)N3)o1
InChIInChI=1S/C10H12F3N3O/c1-5-15-16-8(17-5)9-3-6(10(11,12)13)2-7(4-9)14-9/h6-7,14H,2-4H2,1H3
InChIKeyGYCFSEGVCNYLDG-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.91
Rot. Bonds1

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

2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole (PubChem CID 176941240) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole
PubChem CID176941240
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C23CC(CC(C(F)(F)F)C2)N3)o1
InChIInChI=1S/C10H12F3N3O/c1-5-15-16-8(17-5)9-3-6(10(11,12)13)2-7(4-9)14-9/h6-7,14H,2-4H2,1H3
InChIKeyGYCFSEGVCNYLDG-UHFFFAOYSA-N
XLogP1.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole (CID 176941240) is 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole is Cc1nnc(C23CC(CC(C(F)(F)F)C2)N3)o1.
What is the InChIKey of 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
The InChIKey is GYCFSEGVCNYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-5-15-16-8(17-5)9-3-6(10(11,12)13)2-7(4-9)14-9/h6-7,14H,2-4H2,1H3.
What are the key properties of 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole?
2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole has a molecular weight of 247.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptan-1-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 176941240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).