2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium

C22H17FN+ — CID 139739720

IUPAC2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
SMILESFc1ccccc1-c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C22H17FN/c23-21-13-7-6-12-20(21)22-19-11-5-4-10-18(19)14-15-24(22)16-17-8-2-1-3-9-17/h1-15H,16H2/q+1
InChIKeyRJWMBAGKCCYIRL-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.98
Rot. Bonds3

About 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium

2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium (PubChem CID 139739720) has the molecular formula C22H17FN+ and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
PubChem CID139739720
Molecular FormulaC22H17FN+
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
SMILESFc1ccccc1-c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C22H17FN/c23-21-13-7-6-12-20(21)22-19-11-5-4-10-18(19)14-15-24(22)16-17-8-2-1-3-9-17/h1-15H,16H2/q+1
InChIKeyRJWMBAGKCCYIRL-UHFFFAOYSA-N
XLogP4.98
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.98
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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Related Compounds

2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739719
2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide
CID 44888161
2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
CID 139739589
2-benzyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740636
2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
CID 139739956
2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740697
2-benzyl-1-(4-dodecylphenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740061
2-(2-benzylisoquinolin-2-ium-1-yl)acetonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739054
2-benzyl-1-(chloromethyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740404
2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739648
2-benzyl-1-(4-bromophenyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740623
1-(2-benzylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740653

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium?
The IUPAC name of 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium (CID 139739720) is 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium?
The canonical SMILES for 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium is Fc1ccccc1-c1c2ccccc2cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium?
The InChIKey is RJWMBAGKCCYIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN/c23-21-13-7-6-12-20(21)22-19-11-5-4-10-18(19)14-15-24(22)16-17-8-2-1-3-9-17/h1-15H,16H2/q+1.
What are the key properties of 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium?
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium has a molecular weight of 314.38 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium is sourced from PubChem (CID 139739720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).