4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide

C20H16BrF3IN — CID 23345681

IUPAC4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide
SMILESCC[n+]1cc(-c2ccccc2)c(Br)c(-c2cccc(C(F)(F)F)c2)c1.[I-]
InChIInChI=1S/C20H16BrF3N.HI/c1-2-25-12-17(14-7-4-3-5-8-14)19(21)18(13-25)15-9-6-10-16(11-15)20(22,23)24;/h3-13H,2H2,1H3;1H/q+1;/p-1
InChIKeyPRONRYMWARDVMB-UHFFFAOYSA-M
MW534.16 g/mol
LogP3.11
Rot. Bonds3

About 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide

4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide (PubChem CID 23345681) has the molecular formula C20H16BrF3IN and a molecular weight of 534.16 g/mol. Its IUPAC name is 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide
PubChem CID23345681
Molecular FormulaC20H16BrF3IN
Molecular Weight534.16 g/mol
Exact Mass532.95
IUPAC Name4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide
SMILESCC[n+]1cc(-c2ccccc2)c(Br)c(-c2cccc(C(F)(F)F)c2)c1.[I-]
InChIInChI=1S/C20H16BrF3N.HI/c1-2-25-12-17(14-7-4-3-5-8-14)19(21)18(13-25)15-9-6-10-16(11-15)20(22,23)24;/h3-13H,2H2,1H3;1H/q+1;/p-1
InChIKeyPRONRYMWARDVMB-UHFFFAOYSA-M
XLogP3.11
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.16
LogP ≤ 53.11
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-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The IUPAC name of 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide (CID 23345681) is 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide.
What is the SMILES notation for 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The canonical SMILES for 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide is CC[n+]1cc(-c2ccccc2)c(Br)c(-c2cccc(C(F)(F)F)c2)c1.[I-].
What is the InChIKey of 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
The InChIKey is PRONRYMWARDVMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16BrF3N.HI/c1-2-25-12-17(14-7-4-3-5-8-14)19(21)18(13-25)15-9-6-10-16(11-15)20(22,23)24;/h3-13H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide?
4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide has a molecular weight of 534.16 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium iodide is sourced from PubChem (CID 23345681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).