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

C16H15BrFNO — CID 134136183

IUPAC2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(F)cc1)CC2.[Br-]
InChIInChI=1S/C16H15FNO.BrH/c1-19-16-4-2-3-12-9-10-18(11-15(12)16)14-7-5-13(17)6-8-14;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyQWBRYQVSIVSAQN-UHFFFAOYSA-M
MW336.20 g/mol
LogP0.16
Rot. Bonds2

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

2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134136183) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134136183
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(F)cc1)CC2.[Br-]
InChIInChI=1S/C16H15FNO.BrH/c1-19-16-4-2-3-12-9-10-18(11-15(12)16)14-7-5-13(17)6-8-14;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyQWBRYQVSIVSAQN-UHFFFAOYSA-M
XLogP0.16
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (CID 134136183) is 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1ccc(F)cc1)CC2.[Br-].
What is the InChIKey of 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is QWBRYQVSIVSAQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15FNO.BrH/c1-19-16-4-2-3-12-9-10-18(11-15(12)16)14-7-5-13(17)6-8-14;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 336.20 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134136183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).