1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride

C10H11ClF3NO3S — CID 158627127

IUPAC1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride
SMILESCl.O=S(=O)(Oc1cccc2c1CNCC2)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S.ClH/c11-10(12,13)18(15,16)17-9-3-1-2-7-4-5-14-6-8(7)9;/h1-3,14H,4-6H2;1H
InChIKeyWHGDBRWECZIQON-UHFFFAOYSA-N
MW317.72 g/mol
LogP1.98
Rot. Bonds2

About 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride

1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride (PubChem CID 158627127) has the molecular formula C10H11ClF3NO3S and a molecular weight of 317.72 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride
PubChem CID158627127
Molecular FormulaC10H11ClF3NO3S
Molecular Weight317.72 g/mol
Exact Mass317.01
IUPAC Name1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride
SMILESCl.O=S(=O)(Oc1cccc2c1CNCC2)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S.ClH/c11-10(12,13)18(15,16)17-9-3-1-2-7-4-5-14-6-8(7)9;/h1-3,14H,4-6H2;1H
InChIKeyWHGDBRWECZIQON-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride (CID 158627127) is 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride is Cl.O=S(=O)(Oc1cccc2c1CNCC2)C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride?
The InChIKey is WHGDBRWECZIQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S.ClH/c11-10(12,13)18(15,16)17-9-3-1-2-7-4-5-14-6-8(7)9;/h1-3,14H,4-6H2;1H.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride?
1,2,3,4-tetrahydroisoquinolin-8-yl trifluoromethanesulfonate;hydrochloride has a molecular weight of 317.72 g/mol, XLogP of 1.98, 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-8-yl trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 158627127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).