N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate

C14H19F3N2O3S — CID 139097101

IUPACN-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCC(C)(C)NC1=[NH+]CCc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H18N2.CHF3O3S/c1-13(2,3)15-12-11-7-5-4-6-10(11)8-9-14-12;2-1(3,4)8(5,6)7/h4-7H,8-9H2,1-3H3,(H,14,15);(H,5,6,7)
InChIKeyMEZOVBWEGLFXJO-UHFFFAOYSA-N
MW352.38 g/mol
LogP0.51
Rot. Bonds

About N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate

N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate (PubChem CID 139097101) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate
PubChem CID139097101
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC NameN-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCC(C)(C)NC1=[NH+]CCc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H18N2.CHF3O3S/c1-13(2,3)15-12-11-7-5-4-6-10(11)8-9-14-12;2-1(3,4)8(5,6)7/h4-7H,8-9H2,1-3H3,(H,14,15);(H,5,6,7)
InChIKeyMEZOVBWEGLFXJO-UHFFFAOYSA-N
XLogP0.51
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The IUPAC name of N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate (CID 139097101) is N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate.
What is the SMILES notation for N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The canonical SMILES for N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate is CC(C)(C)NC1=[NH+]CCc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The InChIKey is MEZOVBWEGLFXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.CHF3O3S/c1-13(2,3)15-12-11-7-5-4-6-10(11)8-9-14-12;2-1(3,4)8(5,6)7/h4-7H,8-9H2,1-3H3,(H,14,15);(H,5,6,7).
What are the key properties of N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate has a molecular weight of 352.38 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate is sourced from PubChem (CID 139097101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).