2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride

C17H15ClFNO — CID 52915128

IUPAC2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride
SMILESOc1ccc2cc[n+](CCc3ccccc3F)cc2c1.[Cl-]
InChIInChI=1S/C17H14FNO.ClH/c18-17-4-2-1-3-14(17)8-10-19-9-7-13-5-6-16(20)11-15(13)12-19;/h1-7,9,11-12H,8,10H2;1H
InChIKeyQPDGTLUYBZKLSK-UHFFFAOYSA-N
MW303.76 g/mol
LogP0.22
Rot. Bonds3

About 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride

2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride (PubChem CID 52915128) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride
PubChem CID52915128
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride
SMILESOc1ccc2cc[n+](CCc3ccccc3F)cc2c1.[Cl-]
InChIInChI=1S/C17H14FNO.ClH/c18-17-4-2-1-3-14(17)8-10-19-9-7-13-5-6-16(20)11-15(13)12-19;/h1-7,9,11-12H,8,10H2;1H
InChIKeyQPDGTLUYBZKLSK-UHFFFAOYSA-N
XLogP0.22
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 50.22
H-Bond Donors ≤ 51
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 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
The IUPAC name of 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride (CID 52915128) is 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride is Oc1ccc2cc[n+](CCc3ccccc3F)cc2c1.[Cl-].
What is the InChIKey of 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
The InChIKey is QPDGTLUYBZKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO.ClH/c18-17-4-2-1-3-14(17)8-10-19-9-7-13-5-6-16(20)11-15(13)12-19;/h1-7,9,11-12H,8,10H2;1H.
What are the key properties of 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride has a molecular weight of 303.76 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethyl]isoquinolin-2-ium-7-ol chloride is sourced from PubChem (CID 52915128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).