2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide

C16H14BrFINO — CID 134134507

IUPAC2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(I)cc1F)CC2.[Br-]
InChIInChI=1S/C16H14FINO.BrH/c1-20-16-4-2-3-11-7-8-19(10-13(11)16)15-6-5-12(18)9-14(15)17;/h2-6,9-10H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyWKRQNOCZIIVOAG-UHFFFAOYSA-M
MW462.10 g/mol
LogP0.76
Rot. Bonds2

About 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide

2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134134507) has the molecular formula C16H14BrFINO and a molecular weight of 462.10 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134134507
Molecular FormulaC16H14BrFINO
Molecular Weight462.10 g/mol
Exact Mass460.93
IUPAC Name2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(I)cc1F)CC2.[Br-]
InChIInChI=1S/C16H14FINO.BrH/c1-20-16-4-2-3-11-7-8-19(10-13(11)16)15-6-5-12(18)9-14(15)17;/h2-6,9-10H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyWKRQNOCZIIVOAG-UHFFFAOYSA-M
XLogP0.76
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.10
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (CID 134134507) is 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1ccc(I)cc1F)CC2.[Br-].
What is the InChIKey of 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is WKRQNOCZIIVOAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14FINO.BrH/c1-20-16-4-2-3-11-7-8-19(10-13(11)16)15-6-5-12(18)9-14(15)17;/h2-6,9-10H,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 462.10 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134134507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).