4-(2-fluoroethyl)-3H-pyridin-1-ium

C7H9FN+ — CID 57261287

IUPAC4-(2-fluoroethyl)-3H-pyridin-1-ium
SMILESFCCC1=CC=[N+]=CC1
InChIInChI=1S/C7H9FN/c8-4-1-7-2-5-9-6-3-7/h2,5-6H,1,3-4H2/q+1
InChIKeyRUQLBAIOJXONBO-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.88
Rot. Bonds2

About 4-(2-fluoroethyl)-3H-pyridin-1-ium

4-(2-fluoroethyl)-3H-pyridin-1-ium (PubChem CID 57261287) has the molecular formula C7H9FN+ and a molecular weight of 126.15 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-3H-pyridin-1-ium.

Molecular Properties

Compound Name4-(2-fluoroethyl)-3H-pyridin-1-ium
PubChem CID57261287
Molecular FormulaC7H9FN+
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4-(2-fluoroethyl)-3H-pyridin-1-ium
SMILESFCCC1=CC=[N+]=CC1
InChIInChI=1S/C7H9FN/c8-4-1-7-2-5-9-6-3-7/h2,5-6H,1,3-4H2/q+1
InChIKeyRUQLBAIOJXONBO-UHFFFAOYSA-N
XLogP0.88
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.88
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 4-(2-fluoroethyl)-3H-pyridin-1-ium?
The IUPAC name of 4-(2-fluoroethyl)-3H-pyridin-1-ium (CID 57261287) is 4-(2-fluoroethyl)-3H-pyridin-1-ium.
What is the SMILES notation for 4-(2-fluoroethyl)-3H-pyridin-1-ium?
The canonical SMILES for 4-(2-fluoroethyl)-3H-pyridin-1-ium is FCCC1=CC=[N+]=CC1.
What is the InChIKey of 4-(2-fluoroethyl)-3H-pyridin-1-ium?
The InChIKey is RUQLBAIOJXONBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN/c8-4-1-7-2-5-9-6-3-7/h2,5-6H,1,3-4H2/q+1.
What are the key properties of 4-(2-fluoroethyl)-3H-pyridin-1-ium?
4-(2-fluoroethyl)-3H-pyridin-1-ium has a molecular weight of 126.15 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-3H-pyridin-1-ium is sourced from PubChem (CID 57261287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).