2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide

C12H21BrFN3O2 — CID 72722532

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide
SMILESO=C(C(F)[N+]12CCN(CC1)CC2)N1CCOCC1.[Br-]
InChIInChI=1S/C12H21FN3O2.BrH/c13-11(12(17)15-4-9-18-10-5-15)16-6-1-14(2-7-16)3-8-16;/h11H,1-10H2;1H/q+1;/p-1
InChIKeyRLNICCMLELOVLD-UHFFFAOYSA-M
MW338.22 g/mol
LogP-3.71
Rot. Bonds2

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide (PubChem CID 72722532) has the molecular formula C12H21BrFN3O2 and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide
PubChem CID72722532
Molecular FormulaC12H21BrFN3O2
Molecular Weight338.22 g/mol
Exact Mass337.08
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide
SMILESO=C(C(F)[N+]12CCN(CC1)CC2)N1CCOCC1.[Br-]
InChIInChI=1S/C12H21FN3O2.BrH/c13-11(12(17)15-4-9-18-10-5-15)16-6-1-14(2-7-16)3-8-16;/h11H,1-10H2;1H/q+1;/p-1
InChIKeyRLNICCMLELOVLD-UHFFFAOYSA-M
XLogP-3.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 5-3.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide 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-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide (CID 72722532) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide is O=C(C(F)[N+]12CCN(CC1)CC2)N1CCOCC1.[Br-].
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide?
The InChIKey is RLNICCMLELOVLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21FN3O2.BrH/c13-11(12(17)15-4-9-18-10-5-15)16-6-1-14(2-7-16)3-8-16;/h11H,1-10H2;1H/q+1;/p-1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide has a molecular weight of 338.22 g/mol, XLogP of -3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone bromide is sourced from PubChem (CID 72722532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).