2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride

C18H15ClF3NO — CID 52916074

IUPAC2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride
SMILESOc1ccc2cc[n+](CCc3cccc(C(F)(F)F)c3)cc2c1.[Cl-]
InChIInChI=1S/C18H14F3NO.ClH/c19-18(20,21)16-3-1-2-13(10-16)6-8-22-9-7-14-4-5-17(23)11-15(14)12-22;/h1-5,7,9-12H,6,8H2;1H
InChIKeyUZEFKYXIICIIEK-UHFFFAOYSA-N
MW353.77 g/mol
LogP1.10
Rot. Bonds3

About 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride

2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride (PubChem CID 52916074) has the molecular formula C18H15ClF3NO and a molecular weight of 353.77 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride
PubChem CID52916074
Molecular FormulaC18H15ClF3NO
Molecular Weight353.77 g/mol
Exact Mass353.08
IUPAC Name2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride
SMILESOc1ccc2cc[n+](CCc3cccc(C(F)(F)F)c3)cc2c1.[Cl-]
InChIInChI=1S/C18H14F3NO.ClH/c19-18(20,21)16-3-1-2-13(10-16)6-8-22-9-7-14-4-5-17(23)11-15(14)12-22;/h1-5,7,9-12H,6,8H2;1H
InChIKeyUZEFKYXIICIIEK-UHFFFAOYSA-N
XLogP1.10
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride (CID 52916074) is 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride is Oc1ccc2cc[n+](CCc3cccc(C(F)(F)F)c3)cc2c1.[Cl-].
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride?
The InChIKey is UZEFKYXIICIIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO.ClH/c19-18(20,21)16-3-1-2-13(10-16)6-8-22-9-7-14-4-5-17(23)11-15(14)12-22;/h1-5,7,9-12H,6,8H2;1H.
What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride?
2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride has a molecular weight of 353.77 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride is sourced from PubChem (CID 52916074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).