1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide

C16H13F3IN3 — CID 12012417

IUPAC1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide
SMILESCN1CC[n+]2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c21.[I-]
InChIInChI=1S/C16H13F3N3.HI/c1-21-7-8-22-14(11-5-3-2-4-6-11)9-13(16(17,18)19)12(10-20)15(21)22;/h2-6,9H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyAKOJSARIVFUTPH-UHFFFAOYSA-M
MW431.20 g/mol
LogP-0.01
Rot. Bonds1

About 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide

1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide (PubChem CID 12012417) has the molecular formula C16H13F3IN3 and a molecular weight of 431.20 g/mol. Its IUPAC name is 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide.

Molecular Properties

Compound Name1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide
PubChem CID12012417
Molecular FormulaC16H13F3IN3
Molecular Weight431.20 g/mol
Exact Mass431.01
IUPAC Name1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide
SMILESCN1CC[n+]2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c21.[I-]
InChIInChI=1S/C16H13F3N3.HI/c1-21-7-8-22-14(11-5-3-2-4-6-11)9-13(16(17,18)19)12(10-20)15(21)22;/h2-6,9H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyAKOJSARIVFUTPH-UHFFFAOYSA-M
XLogP-0.01
TPSA30.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
The IUPAC name of 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide (CID 12012417) is 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide.
What is the SMILES notation for 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
The canonical SMILES for 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide is CN1CC[n+]2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c21.[I-].
What is the InChIKey of 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
The InChIKey is AKOJSARIVFUTPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F3N3.HI/c1-21-7-8-22-14(11-5-3-2-4-6-11)9-13(16(17,18)19)12(10-20)15(21)22;/h2-6,9H,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide has a molecular weight of 431.20 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide is sourced from PubChem (CID 12012417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).