4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide

C15H15F3IN — CID 14178032

IUPAC4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide
SMILESFC(F)(F)CCC[n+]1ccc(-c2ccccc2)cc1.[I-]
InChIInChI=1S/C15H15F3N.HI/c16-15(17,18)9-4-10-19-11-7-14(8-12-19)13-5-2-1-3-6-13;/h1-3,5-8,11-12H,4,9-10H2;1H/q+1;/p-1
InChIKeyFTCNZIVQGBPOJL-UHFFFAOYSA-M
MW393.19 g/mol
LogP0.99
Rot. Bonds4

About 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide

4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide (PubChem CID 14178032) has the molecular formula C15H15F3IN and a molecular weight of 393.19 g/mol. Its IUPAC name is 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide.

Molecular Properties

Compound Name4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide
PubChem CID14178032
Molecular FormulaC15H15F3IN
Molecular Weight393.19 g/mol
Exact Mass393.02
IUPAC Name4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide
SMILESFC(F)(F)CCC[n+]1ccc(-c2ccccc2)cc1.[I-]
InChIInChI=1S/C15H15F3N.HI/c16-15(17,18)9-4-10-19-11-7-14(8-12-19)13-5-2-1-3-6-13;/h1-3,5-8,11-12H,4,9-10H2;1H/q+1;/p-1
InChIKeyFTCNZIVQGBPOJL-UHFFFAOYSA-M
XLogP0.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide?
The IUPAC name of 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide (CID 14178032) is 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide.
What is the SMILES notation for 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide?
The canonical SMILES for 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide is FC(F)(F)CCC[n+]1ccc(-c2ccccc2)cc1.[I-].
What is the InChIKey of 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide?
The InChIKey is FTCNZIVQGBPOJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F3N.HI/c16-15(17,18)9-4-10-19-11-7-14(8-12-19)13-5-2-1-3-6-13;/h1-3,5-8,11-12H,4,9-10H2;1H/q+1;/p-1.
What are the key properties of 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide?
4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide has a molecular weight of 393.19 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide is sourced from PubChem (CID 14178032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).