8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide

C17H15BrF3NO — CID 134142665

IUPAC8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(C(F)(F)F)cc1)CC2.[Br-]
InChIInChI=1S/C17H15F3NO.BrH/c1-22-16-4-2-3-12-9-10-21(11-15(12)16)14-7-5-13(6-8-14)17(18,19)20;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyOTQWQKPBWDUDKB-UHFFFAOYSA-M
MW386.21 g/mol
LogP1.04
Rot. Bonds2

About 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide

8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134142665) has the molecular formula C17H15BrF3NO and a molecular weight of 386.21 g/mol. Its IUPAC name is 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134142665
Molecular FormulaC17H15BrF3NO
Molecular Weight386.21 g/mol
Exact Mass385.03
IUPAC Name8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(C(F)(F)F)cc1)CC2.[Br-]
InChIInChI=1S/C17H15F3NO.BrH/c1-22-16-4-2-3-12-9-10-21(11-15(12)16)14-7-5-13(6-8-14)17(18,19)20;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyOTQWQKPBWDUDKB-UHFFFAOYSA-M
XLogP1.04
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 51.04
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 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide (CID 134142665) is 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1ccc(C(F)(F)F)cc1)CC2.[Br-].
What is the InChIKey of 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is OTQWQKPBWDUDKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15F3NO.BrH/c1-22-16-4-2-3-12-9-10-21(11-15(12)16)14-7-5-13(6-8-14)17(18,19)20;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide?
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 386.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134142665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).