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

C16H15BrFNO — CID 134137498

IUPAC2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1cccc(F)c1)CC2.[Br-]
InChIInChI=1S/C16H15FNO.BrH/c1-19-16-7-2-4-12-8-9-18(11-15(12)16)14-6-3-5-13(17)10-14;/h2-7,10-11H,8-9H2,1H3;1H/q+1;/p-1
InChIKeyFVOBPUMTZNETLD-UHFFFAOYSA-M
MW336.20 g/mol
LogP0.16
Rot. Bonds2

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

2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134137498) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134137498
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1cccc(F)c1)CC2.[Br-]
InChIInChI=1S/C16H15FNO.BrH/c1-19-16-7-2-4-12-8-9-18(11-15(12)16)14-6-3-5-13(17)10-14;/h2-7,10-11H,8-9H2,1H3;1H/q+1;/p-1
InChIKeyFVOBPUMTZNETLD-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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Related Compounds

1-[3-(5-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10021562
1-[2-(5-Methoxy-3,4-dihydro-naphthalen-2-yl)-ethyl]-4-phenyl-piperazine
CID 10760170
1-[3-(8-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 14978230
1-[(3E)-3-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-phenylpiperazine
CID 44363591
2-(4-Chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134142753
8-Methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide
CID 134154820
2-(4-Bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134156915
2-(2-Bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134130646
8-Methoxy-2-(2-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide
CID 134133858
2-(3-Chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134134496
2-(2-Fluoro-4-iodophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134134507
4-(8-Methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide
CID 134134529

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (CID 134137498) is 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1cccc(F)c1)CC2.[Br-].
What is the InChIKey of 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is FVOBPUMTZNETLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15FNO.BrH/c1-19-16-7-2-4-12-8-9-18(11-15(12)16)14-6-3-5-13(17)10-14;/h2-7,10-11H,8-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
2-(3-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-(3-fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134137498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).