1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide

C20H14F6IN — CID 134821085

IUPAC1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide
SMILESFC(F)(F)c1cc(-c2cc[n+](Cc3ccccc3)cc2)cc(C(F)(F)F)c1.[I-]
InChIInChI=1S/C20H14F6N.HI/c21-19(22,23)17-10-16(11-18(12-17)20(24,25)26)15-6-8-27(9-7-15)13-14-4-2-1-3-5-14;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyMJOGJTQXSZIENT-UHFFFAOYSA-M
MW509.23 g/mol
LogP2.73
Rot. Bonds3

About 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide

1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide (PubChem CID 134821085) has the molecular formula C20H14F6IN and a molecular weight of 509.23 g/mol. Its IUPAC name is 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide
PubChem CID134821085
Molecular FormulaC20H14F6IN
Molecular Weight509.23 g/mol
Exact Mass509.01
IUPAC Name1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide
SMILESFC(F)(F)c1cc(-c2cc[n+](Cc3ccccc3)cc2)cc(C(F)(F)F)c1.[I-]
InChIInChI=1S/C20H14F6N.HI/c21-19(22,23)17-10-16(11-18(12-17)20(24,25)26)15-6-8-27(9-7-15)13-14-4-2-1-3-5-14;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyMJOGJTQXSZIENT-UHFFFAOYSA-M
XLogP2.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 52.73
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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Related Compounds

4-Phenylpyridine
CID 13651
3-Phenylpyridine
CID 13886
4-(3-Phenylpropyl)pyridine
CID 74937
4-Benzylpyridine
CID 16458
4-Styrylpyridine
CID 641098
1-Methyl-4-phenylpyridinium
CID 39484
3-Benzhydrylpyridine
CID 77251
4-Benzhydrylpyridine
CID 77252
Benzylviologen
CID 14196
3-Phenyl-4-propylpyridine
CID 104638
4-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-but-1-ynyl]-pyridine
CID 10684789
Cyperquat iodide
CID 10924457

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The IUPAC name of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide (CID 134821085) is 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide is FC(F)(F)c1cc(-c2cc[n+](Cc3ccccc3)cc2)cc(C(F)(F)F)c1.[I-].
What is the InChIKey of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The InChIKey is MJOGJTQXSZIENT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14F6N.HI/c21-19(22,23)17-10-16(11-18(12-17)20(24,25)26)15-6-8-27(9-7-15)13-14-4-2-1-3-5-14;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide?
1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide has a molecular weight of 509.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium iodide is sourced from PubChem (CID 134821085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).