2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol

C17H13F3NO2+ — CID 23806736

IUPAC2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol
SMILESOc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)23-16-3-1-2-12(8-16)10-21-7-6-13-4-5-15(22)9-14(13)11-21/h1-9,11H,10H2/p+1
InChIKeySGLIRYIHUBWGIP-UHFFFAOYSA-O
MW320.29 g/mol
LogP3.78
Rot. Bonds3

About 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol

2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol (PubChem CID 23806736) has the molecular formula C17H13F3NO2+ and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol.

Molecular Properties

Compound Name2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol
PubChem CID23806736
Molecular FormulaC17H13F3NO2+
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol
SMILESOc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)23-16-3-1-2-12(8-16)10-21-7-6-13-4-5-15(22)9-14(13)11-21/h1-9,11H,10H2/p+1
InChIKeySGLIRYIHUBWGIP-UHFFFAOYSA-O
XLogP3.78
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol?
The IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol (CID 23806736) is 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol.
What is the SMILES notation for 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol?
The canonical SMILES for 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol is Oc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1.
What is the InChIKey of 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol?
The InChIKey is SGLIRYIHUBWGIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12F3NO2/c18-17(19,20)23-16-3-1-2-12(8-16)10-21-7-6-13-4-5-15(22)9-14(13)11-21/h1-9,11H,10H2/p+1.
What are the key properties of 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol?
2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol has a molecular weight of 320.29 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol is sourced from PubChem (CID 23806736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).