2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate

C9H14F3N3O3S — CID 18984472

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate
SMILESN#CC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N3.CHF3O3S/c9-1-5-11-6-2-10(3-7-11)4-8-11;2-1(3,4)8(5,6)7/h2-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyWTQSWRIGEUMAKP-UHFFFAOYSA-M
MW301.29 g/mol
LogP-0.29
Rot. Bonds1

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate (PubChem CID 18984472) has the molecular formula C9H14F3N3O3S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate
PubChem CID18984472
Molecular FormulaC9H14F3N3O3S
Molecular Weight301.29 g/mol
Exact Mass301.07
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate
SMILESN#CC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N3.CHF3O3S/c9-1-5-11-6-2-10(3-7-11)4-8-11;2-1(3,4)8(5,6)7/h2-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyWTQSWRIGEUMAKP-UHFFFAOYSA-M
XLogP-0.29
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate 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)acetonitrile;trifluoromethanesulfonate?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate (CID 18984472) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate is N#CC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate?
The InChIKey is WTQSWRIGEUMAKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N3.CHF3O3S/c9-1-5-11-6-2-10(3-7-11)4-8-11;2-1(3,4)8(5,6)7/h2-8H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate has a molecular weight of 301.29 g/mol, XLogP of -0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 18984472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).