2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid

C9H14F3NO2 — CID 171925067

IUPAC2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
SMILESC1CC2CCC1CN2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13N.C2HF3O2/c1-3-7-4-2-6(1)5-8-7;3-2(4,5)1(6)7/h6-8H,1-5H2;(H,6,7)
InChIKeyJAYIOUUHASWNEK-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.78
Rot. Bonds

About 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid

2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid (PubChem CID 171925067) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
PubChem CID171925067
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
SMILESC1CC2CCC1CN2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13N.C2HF3O2/c1-3-7-4-2-6(1)5-8-7;3-2(4,5)1(6)7/h6-8H,1-5H2;(H,6,7)
InChIKeyJAYIOUUHASWNEK-UHFFFAOYSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid 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-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid (CID 171925067) is 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid is C1CC2CCC1CN2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The InChIKey is JAYIOUUHASWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C2HF3O2/c1-3-7-4-2-6(1)5-8-7;3-2(4,5)1(6)7/h6-8H,1-5H2;(H,6,7).
What are the key properties of 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid has a molecular weight of 225.21 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).