[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate

C16H12Cl2F3NO3S — CID 86647718

IUPAC[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CNCC2c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12Cl2F3NO3S/c17-14-4-1-9(6-15(14)18)13-8-22-7-10-5-11(2-3-12(10)13)25-26(23,24)16(19,20)21/h1-6,13,22H,7-8H2
InChIKeyNKOGTNHHFRAQAH-UHFFFAOYSA-N
MW426.24 g/mol
LogP4.46
Rot. Bonds3

About [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate

[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 86647718) has the molecular formula C16H12Cl2F3NO3S and a molecular weight of 426.24 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID86647718
Molecular FormulaC16H12Cl2F3NO3S
Molecular Weight426.24 g/mol
Exact Mass424.99
IUPAC Name[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CNCC2c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12Cl2F3NO3S/c17-14-4-1-9(6-15(14)18)13-8-22-7-10-5-11(2-3-12(10)13)25-26(23,24)16(19,20)21/h1-6,13,22H,7-8H2
InChIKeyNKOGTNHHFRAQAH-UHFFFAOYSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 54.46
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'}

Analyze [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17866240
[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17866252
[2-[4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 53959826
[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 54341221
4-(3,4-Dichlorophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl trifluoromethanesulfonate
CID 59580334
4-(4-Chlorophenyl)-6-fluoro-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl trifluoromethanesulfonate
CID 86647721
[1-(4-Chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
CID 87139257
[1-(3,4-Dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
CID 87139294
[1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 154307442
4-(3,4-Dichlorophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 66788063
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 68133191
[3-(4-Chlorophenyl)-2-(piperazin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 161696398

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate (CID 86647718) is [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CNCC2c1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is NKOGTNHHFRAQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO3S/c17-14-4-1-9(6-15(14)18)13-8-22-7-10-5-11(2-3-12(10)13)25-26(23,24)16(19,20)21/h1-6,13,22H,7-8H2.
What are the key properties of [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 426.24 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86647718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).