1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole

C16H18F3N3O — CID 68536919

IUPAC1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole
SMILESFC(F)(F)Oc1ccc2c(cnn2CC2CN3CCC2CC3)c1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)23-14-1-2-15-12(7-14)8-20-22(15)10-13-9-21-5-3-11(13)4-6-21/h1-2,7-8,11,13H,3-6,9-10H2
InChIKeyDXKIRXJMORWGMB-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.28
Rot. Bonds3

About 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole

1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole (PubChem CID 68536919) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole
PubChem CID68536919
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole
SMILESFC(F)(F)Oc1ccc2c(cnn2CC2CN3CCC2CC3)c1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)23-14-1-2-15-12(7-14)8-20-22(15)10-13-9-21-5-3-11(13)4-6-21/h1-2,7-8,11,13H,3-6,9-10H2
InChIKeyDXKIRXJMORWGMB-UHFFFAOYSA-N
XLogP3.28
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole (CID 68536919) is 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole is FC(F)(F)Oc1ccc2c(cnn2CC2CN3CCC2CC3)c1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole?
The InChIKey is DXKIRXJMORWGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-16(18,19)23-14-1-2-15-12(7-14)8-20-22(15)10-13-9-21-5-3-11(13)4-6-21/h1-2,7-8,11,13H,3-6,9-10H2.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole?
1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole has a molecular weight of 325.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-(trifluoromethoxy)indazole is sourced from PubChem (CID 68536919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).