trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine

C13H17F3N2O3S — CID 154726636

IUPACtrifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine
SMILESC/N=C1\NC(C)(C)Cc2ccccc21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H16N2.CHF3O3S/c1-12(2)8-9-6-4-5-7-10(9)11(13-3)14-12;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3,(H,13,14);(H,5,6,7)
InChIKeyBUDWMDYSTAEYLZ-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.38
Rot. Bonds

About trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine

trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine (PubChem CID 154726636) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine
PubChem CID154726636
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Nametrifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine
SMILESC/N=C1\NC(C)(C)Cc2ccccc21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H16N2.CHF3O3S/c1-12(2)8-9-6-4-5-7-10(9)11(13-3)14-12;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3,(H,13,14);(H,5,6,7)
InChIKeyBUDWMDYSTAEYLZ-UHFFFAOYSA-N
XLogP2.38
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine 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 trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine?
The IUPAC name of trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine (CID 154726636) is trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine.
What is the SMILES notation for trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine?
The canonical SMILES for trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine is C/N=C1\NC(C)(C)Cc2ccccc21.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine?
The InChIKey is BUDWMDYSTAEYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.CHF3O3S/c1-12(2)8-9-6-4-5-7-10(9)11(13-3)14-12;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3,(H,13,14);(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine?
trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine has a molecular weight of 338.35 g/mol, XLogP of 2.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;N,3,3-trimethyl-2,4-dihydroisoquinolin-1-imine is sourced from PubChem (CID 154726636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).