N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine

C9H13Cl3N2O — CID 158604866

IUPACN-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine
SMILESClC(Cl)(Cl)C=NOC1CN2CCC1CC2
InChIInChI=1S/C9H13Cl3N2O/c10-9(11,12)6-13-15-8-5-14-3-1-7(8)2-4-14/h6-8H,1-5H2
InChIKeyHWCAFNFDYUBEKB-UHFFFAOYSA-N
MW271.57 g/mol
LogP2.45
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine

N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine (PubChem CID 158604866) has the molecular formula C9H13Cl3N2O and a molecular weight of 271.57 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine
PubChem CID158604866
Molecular FormulaC9H13Cl3N2O
Molecular Weight271.57 g/mol
Exact Mass270.01
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine
SMILESClC(Cl)(Cl)C=NOC1CN2CCC1CC2
InChIInChI=1S/C9H13Cl3N2O/c10-9(11,12)6-13-15-8-5-14-3-1-7(8)2-4-14/h6-8H,1-5H2
InChIKeyHWCAFNFDYUBEKB-UHFFFAOYSA-N
XLogP2.45
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.57
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine 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 N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine (CID 158604866) is N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine is ClC(Cl)(Cl)C=NOC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine?
The InChIKey is HWCAFNFDYUBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3N2O/c10-9(11,12)6-13-15-8-5-14-3-1-7(8)2-4-14/h6-8H,1-5H2.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine?
N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine has a molecular weight of 271.57 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine is sourced from PubChem (CID 158604866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).