1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide

C13H11F3IN — CID 24799783

IUPAC1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
SMILESC[n+]1ccc(-c2ccc(C(F)(F)F)cc2)cc1.[I-]
InChIInChI=1S/C13H11F3N.HI/c1-17-8-6-11(7-9-17)10-2-4-12(5-3-10)13(14,15)16;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyDVFYXISMOLZPLM-UHFFFAOYSA-M
MW365.14 g/mol
LogP0.20
Rot. Bonds1

About 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide

1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide (PubChem CID 24799783) has the molecular formula C13H11F3IN and a molecular weight of 365.14 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
PubChem CID24799783
Molecular FormulaC13H11F3IN
Molecular Weight365.14 g/mol
Exact Mass364.99
IUPAC Name1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
SMILESC[n+]1ccc(-c2ccc(C(F)(F)F)cc2)cc1.[I-]
InChIInChI=1S/C13H11F3N.HI/c1-17-8-6-11(7-9-17)10-2-4-12(5-3-10)13(14,15)16;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyDVFYXISMOLZPLM-UHFFFAOYSA-M
XLogP0.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 50.20
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

1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
4-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 24799632
dimethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanium
CID 175896101
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-methyl-3-(trifluoromethyl)pyridin-1-ium iodide
CID 44890101
trimethoxy-[4-[4-(trifluoromethyl)phenyl]phenyl]silane
CID 90172461
trihydroxy-[4-[4-(trifluoromethyl)phenyl]phenyl]silane
CID 90172329
2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide
CID 67200166
1,3-dichloro-5-[4-(trifluoromethyl)phenyl]benzene
CID 57139215

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide (CID 24799783) is 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide is C[n+]1ccc(-c2ccc(C(F)(F)F)cc2)cc1.[I-].
What is the InChIKey of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The InChIKey is DVFYXISMOLZPLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F3N.HI/c1-17-8-6-11(7-9-17)10-2-4-12(5-3-10)13(14,15)16;/h2-9H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide has a molecular weight of 365.14 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide is sourced from PubChem (CID 24799783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).