3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid

C10H16F3NO3 — CID 175945756

IUPAC3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
SMILESCCOC1CC2CC(C1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO.C2HF3O2/c1-2-10-8-4-6-3-7(5-8)9-6;3-2(4,5)1(6)7/h6-9H,2-5H2,1H3;(H,6,7)
InChIKeyYRWHBOJDRAFMHR-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.55
Rot. Bonds2

About 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid

3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid (PubChem CID 175945756) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
PubChem CID175945756
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
SMILESCCOC1CC2CC(C1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO.C2HF3O2/c1-2-10-8-4-6-3-7(5-8)9-6;3-2(4,5)1(6)7/h6-9H,2-5H2,1H3;(H,6,7)
InChIKeyYRWHBOJDRAFMHR-UHFFFAOYSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-ethoxy-6-azabicyclo[3.1.1]heptane;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 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid (CID 175945756) is 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid is CCOC1CC2CC(C1)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is YRWHBOJDRAFMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C2HF3O2/c1-2-10-8-4-6-3-7(5-8)9-6;3-2(4,5)1(6)7/h6-9H,2-5H2,1H3;(H,6,7).
What are the key properties of 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 255.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175945756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).