1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate

C10H10F3NO3S — CID 54278886

IUPAC1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1NCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-8-4-2-1-3-7(8)5-6-14-9/h1-4,9,14H,5-6H2
InChIKeyRPJMSXUYPPXRPI-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.70
Rot. Bonds2

About 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate

1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate (PubChem CID 54278886) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate
PubChem CID54278886
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Name1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1NCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-8-4-2-1-3-7(8)5-6-14-9/h1-4,9,14H,5-6H2
InChIKeyRPJMSXUYPPXRPI-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Tetrahydroisoquinolinol
CID 22335318
Dihydroxytetrahydroisoquinoline
CID 69168957
1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 23080056
[Phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate
CID 87558462
1,2,3,4-Tetrahydroisoquinolin-6-yl trifluoromethanesulfonate
CID 89298452
1,2,3,4-Tetrahydroisoquinolin-8-yl trifluoromethanesulfonate
CID 117912784
1,2,3,4-Tetrahydroisoquinolin-6-yl trifluoromethanesulfonate;hydrochloride
CID 122444707
1-(Trifluoromethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 141005300
1-(Fluoromethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 141168368
6-Fluoro-1,2,3,4-tetrahydroisoquinolin-1-ol
CID 148751166
1,2,3,4-Tetrahydroisoquinolin-1-yl fluoromethanesulfonate
CID 151383376
1,2,3,4-Tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride
CID 158627127

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate (CID 54278886) is 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate is O=S(=O)(OC1NCCc2ccccc21)C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate?
The InChIKey is RPJMSXUYPPXRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-8-4-2-1-3-7(8)5-6-14-9/h1-4,9,14H,5-6H2.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate?
1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate has a molecular weight of 281.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 54278886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).