1-benzyl-2-fluoroquinolin-1-ium

C16H13FN+ — CID 139741752

IUPAC1-benzyl-2-fluoroquinolin-1-ium
SMILESFc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C16H13FN/c17-16-11-10-14-8-4-5-9-15(14)18(16)12-13-6-2-1-3-7-13/h1-11H,12H2/q+1
InChIKeyGGIAUORDHAQQJR-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.31
Rot. Bonds2

About 1-benzyl-2-fluoroquinolin-1-ium

1-benzyl-2-fluoroquinolin-1-ium (PubChem CID 139741752) has the molecular formula C16H13FN+ and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-benzyl-2-fluoroquinolin-1-ium.

Molecular Properties

Compound Name1-benzyl-2-fluoroquinolin-1-ium
PubChem CID139741752
Molecular FormulaC16H13FN+
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name1-benzyl-2-fluoroquinolin-1-ium
SMILESFc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C16H13FN/c17-16-11-10-14-8-4-5-9-15(14)18(16)12-13-6-2-1-3-7-13/h1-11H,12H2/q+1
InChIKeyGGIAUORDHAQQJR-UHFFFAOYSA-N
XLogP3.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzylquinolin-1-ium-2-thiol
CID 139742808
1-benzyl-2-phenylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741835
1-benzyl-2-(chloromethoxy)quinolin-1-ium
CID 139742334
1-benzyl-2-prop-2-enylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742307
1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742797
1-benzyl-2-decylquinolin-1-ium
CID 139742501
1-benzyl-2-prop-1-enylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741781
(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742476
1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742811
1-benzyl-2-cyclohexylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743143
1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742245
2-(1-benzylquinolin-1-ium-2-yl)oxyacetonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742335

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-fluoroquinolin-1-ium?
The IUPAC name of 1-benzyl-2-fluoroquinolin-1-ium (CID 139741752) is 1-benzyl-2-fluoroquinolin-1-ium.
What is the SMILES notation for 1-benzyl-2-fluoroquinolin-1-ium?
The canonical SMILES for 1-benzyl-2-fluoroquinolin-1-ium is Fc1ccc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-fluoroquinolin-1-ium?
The InChIKey is GGIAUORDHAQQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN/c17-16-11-10-14-8-4-5-9-15(14)18(16)12-13-6-2-1-3-7-13/h1-11H,12H2/q+1.
What are the key properties of 1-benzyl-2-fluoroquinolin-1-ium?
1-benzyl-2-fluoroquinolin-1-ium has a molecular weight of 238.29 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-fluoroquinolin-1-ium is sourced from PubChem (CID 139741752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).