(2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate

C21H18F3NO3S — CID 87201660

IUPAC(2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H18F3NO3S/c1-25-12-17-11-18(28-29(26,27)21(22,23)24)8-9-19(17)20(13-25)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,20H,12-13H2,1H3
InChIKeyLJKVKBJGEDCUNB-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.65
Rot. Bonds3

About (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate

(2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate (PubChem CID 87201660) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate
PubChem CID87201660
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name(2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H18F3NO3S/c1-25-12-17-11-18(28-29(26,27)21(22,23)24)8-9-19(17)20(13-25)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,20H,12-13H2,1H3
InChIKeyLJKVKBJGEDCUNB-UHFFFAOYSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
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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Launch Full Analysis

Related Compounds

[2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 44297390
Trifluoro-methanesulfonic acid (R)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl ester
CID 10786190
(S)-2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl trifluoromethanesulfonate
CID 86652293
[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 138522112
[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate
CID 76325747
1,2,3,4-Tetrahydro-7-methoxy-2-methyl-4-(2-naphthalenyl)isoquinoline
CID 44546742
(4S)-2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 44546893
[2-[2-[(Dimethylamino)methyl]naphthalen-1-yl]phenyl] trifluoromethanesulfonate
CID 9801611
(11-Benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate
CID 10112282
(1'-benzylspiro[9H-anthracene-10,3'-pyrrolidine]-2-yl) trifluoromethanesulfonate
CID 12132648
1-Benzyl-4-(6-trifluoromethanesulfonyloxynaphth-2-yl)piperidine
CID 18365265
1-Benzyl-4-(6-trifluoromethanesulfonyloxynaphth-2-yl)-1,2,3,6-tetrahydropyridine
CID 18365320

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate (CID 87201660) is (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate is CN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2ccc3ccccc3c2)C1.
What is the InChIKey of (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate?
The InChIKey is LJKVKBJGEDCUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-25-12-17-11-18(28-29(26,27)21(22,23)24)8-9-19(17)20(13-25)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,20H,12-13H2,1H3.
What are the key properties of (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate?
(2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate has a molecular weight of 421.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87201660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).