5-(trifluoromethyl)-3H-pyridin-1-ium

C6H5F3N+ — CID 57189778

IUPAC5-(trifluoromethyl)-3H-pyridin-1-ium
SMILESFC(F)(F)C1=CCC=[N+]=C1
InChIInChI=1S/C6H5F3N/c7-6(8,9)5-2-1-3-10-4-5/h2-4H,1H2/q+1
InChIKeyGPBWEFPESAAOQX-UHFFFAOYSA-N
MW148.11 g/mol
LogP1.09
Rot. Bonds

About 5-(trifluoromethyl)-3H-pyridin-1-ium

5-(trifluoromethyl)-3H-pyridin-1-ium (PubChem CID 57189778) has the molecular formula C6H5F3N+ and a molecular weight of 148.11 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3H-pyridin-1-ium.

Molecular Properties

Compound Name5-(trifluoromethyl)-3H-pyridin-1-ium
PubChem CID57189778
Molecular FormulaC6H5F3N+
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name5-(trifluoromethyl)-3H-pyridin-1-ium
SMILESFC(F)(F)C1=CCC=[N+]=C1
InChIInChI=1S/C6H5F3N/c7-6(8,9)5-2-1-3-10-4-5/h2-4H,1H2/q+1
InChIKeyGPBWEFPESAAOQX-UHFFFAOYSA-N
XLogP1.09
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3H-pyridin-1-ium?
The IUPAC name of 5-(trifluoromethyl)-3H-pyridin-1-ium (CID 57189778) is 5-(trifluoromethyl)-3H-pyridin-1-ium.
What is the SMILES notation for 5-(trifluoromethyl)-3H-pyridin-1-ium?
The canonical SMILES for 5-(trifluoromethyl)-3H-pyridin-1-ium is FC(F)(F)C1=CCC=[N+]=C1.
What is the InChIKey of 5-(trifluoromethyl)-3H-pyridin-1-ium?
The InChIKey is GPBWEFPESAAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N/c7-6(8,9)5-2-1-3-10-4-5/h2-4H,1H2/q+1.
What are the key properties of 5-(trifluoromethyl)-3H-pyridin-1-ium?
5-(trifluoromethyl)-3H-pyridin-1-ium has a molecular weight of 148.11 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3H-pyridin-1-ium is sourced from PubChem (CID 57189778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).