2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C10H17F3N3O+ — CID 8717260

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)NCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)8-14-9(17)7-16-4-1-15(2-5-16)3-6-16/h1-8H2/p+1
InChIKeyHCIOULQDBCQLTK-UHFFFAOYSA-O
MW252.26 g/mol
LogP-0.19
Rot. Bonds3

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 8717260) has the molecular formula C10H17F3N3O+ and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID8717260
Molecular FormulaC10H17F3N3O+
Molecular Weight252.26 g/mol
Exact Mass252.13
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)NCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)8-14-9(17)7-16-4-1-15(2-5-16)3-6-16/h1-8H2/p+1
InChIKeyHCIOULQDBCQLTK-UHFFFAOYSA-O
XLogP-0.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 8717260) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(C[N+]12CCN(CC1)CC2)NCC(F)(F)F.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HCIOULQDBCQLTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16F3N3O/c11-10(12,13)8-14-9(17)7-16-4-1-15(2-5-16)3-6-16/h1-8H2/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 252.26 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 8717260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).