2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium

C22H19FN+ — CID 14721026

IUPAC2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium
SMILESFc1cccc(C2=[N+](Cc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C22H19FN/c23-20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2/q+1
InChIKeyLEQLRSZSJXUYIK-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.43
Rot. Bonds3

About 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium

2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium (PubChem CID 14721026) has the molecular formula C22H19FN+ and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium
PubChem CID14721026
Molecular FormulaC22H19FN+
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium
SMILESFc1cccc(C2=[N+](Cc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C22H19FN/c23-20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2/q+1
InChIKeyLEQLRSZSJXUYIK-UHFFFAOYSA-N
XLogP4.43
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium (CID 14721026) is 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium is Fc1cccc(C2=[N+](Cc3ccccc3)CCc3ccccc32)c1.
What is the InChIKey of 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium?
The InChIKey is LEQLRSZSJXUYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN/c23-20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2/q+1.
What are the key properties of 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium?
2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium has a molecular weight of 316.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 14721026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).