[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

C17H14Cl2F3NO3S — CID 59580334

IUPAC[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H14Cl2F3NO3S/c1-23-8-11-6-12(26-27(24,25)17(20,21)22)3-4-13(11)14(9-23)10-2-5-15(18)16(19)7-10/h2-7,14H,8-9H2,1H3
InChIKeyHEEUIVSVFHSYIF-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.80
Rot. Bonds3

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

[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 59580334) has the molecular formula C17H14Cl2F3NO3S and a molecular weight of 440.27 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID59580334
Molecular FormulaC17H14Cl2F3NO3S
Molecular Weight440.27 g/mol
Exact Mass439.00
IUPAC Name[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H14Cl2F3NO3S/c1-23-8-11-6-12(26-27(24,25)17(20,21)22)3-4-13(11)14(9-23)10-2-5-15(18)16(19)7-10/h2-7,14H,8-9H2,1H3
InChIKeyHEEUIVSVFHSYIF-UHFFFAOYSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 59580334) is [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is CN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is HEEUIVSVFHSYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO3S/c1-23-8-11-6-12(26-27(24,25)17(20,21)22)3-4-13(11)14(9-23)10-2-5-15(18)16(19)7-10/h2-7,14H,8-9H2,1H3.
What are the key properties of [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 440.27 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59580334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).