2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide

C13H15F3N4O — CID 79875009

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10-4-3-9(11(17)18)12(19-10)20-5-7-1-2-8(6-20)21-7/h3-4,7-8H,1-2,5-6H2,(H3,17,18)
InChIKeyJXSCVBZQBUQPAR-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.75
Rot. Bonds2

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 79875009) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID79875009
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10-4-3-9(11(17)18)12(19-10)20-5-7-1-2-8(6-20)21-7/h3-4,7-8H,1-2,5-6H2,(H3,17,18)
InChIKeyJXSCVBZQBUQPAR-UHFFFAOYSA-N
XLogP1.75
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 79875009) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is JXSCVBZQBUQPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)10-4-3-9(11(17)18)12(19-10)20-5-7-1-2-8(6-20)21-7/h3-4,7-8H,1-2,5-6H2,(H3,17,18).
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 300.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 79875009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).