1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium

C9H13F3N+ — CID 123991187

IUPAC1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium
SMILESCC1=CC(C(F)(F)F)=C[N+](C)(C)C1
InChIInChI=1S/C9H13F3N/c1-7-4-8(9(10,11)12)6-13(2,3)5-7/h4,6H,5H2,1-3H3/q+1
InChIKeyKVESBNZAXSWGJQ-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.47
Rot. Bonds

About 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium

1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium (PubChem CID 123991187) has the molecular formula C9H13F3N+ and a molecular weight of 192.20 g/mol. Its IUPAC name is 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium.

Molecular Properties

Compound Name1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium
PubChem CID123991187
Molecular FormulaC9H13F3N+
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Name1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium
SMILESCC1=CC(C(F)(F)F)=C[N+](C)(C)C1
InChIInChI=1S/C9H13F3N/c1-7-4-8(9(10,11)12)6-13(2,3)5-7/h4,6H,5H2,1-3H3/q+1
InChIKeyKVESBNZAXSWGJQ-UHFFFAOYSA-N
XLogP2.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium 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 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium?
The IUPAC name of 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium (CID 123991187) is 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium.
What is the SMILES notation for 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium?
The canonical SMILES for 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium is CC1=CC(C(F)(F)F)=C[N+](C)(C)C1.
What is the InChIKey of 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium?
The InChIKey is KVESBNZAXSWGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N/c1-7-4-8(9(10,11)12)6-13(2,3)5-7/h4,6H,5H2,1-3H3/q+1.
What are the key properties of 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium?
1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium has a molecular weight of 192.20 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-5-(trifluoromethyl)-2H-pyridin-1-ium is sourced from PubChem (CID 123991187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).