[1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

C17H14ClF4NO3S — CID 154307442

IUPAC[1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1CCc2cc(F)c(OS(=O)(=O)C(F)(F)F)cc2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF4NO3S/c1-23-7-6-11-8-14(19)15(26-27(24,25)17(20,21)22)9-13(11)16(23)10-2-4-12(18)5-3-10/h2-5,8-9,16H,6-7H2,1H3
InChIKeyKRLVYJKKBQPTHU-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.28
Rot. Bonds3

About [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

[1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 154307442) has the molecular formula C17H14ClF4NO3S and a molecular weight of 423.82 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID154307442
Molecular FormulaC17H14ClF4NO3S
Molecular Weight423.82 g/mol
Exact Mass423.03
IUPAC Name[1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1CCc2cc(F)c(OS(=O)(=O)C(F)(F)F)cc2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF4NO3S/c1-23-7-6-11-8-14(19)15(26-27(24,25)17(20,21)22)9-13(11)16(23)10-2-4-12(18)5-3-10/h2-5,8-9,16H,6-7H2,1H3
InChIKeyKRLVYJKKBQPTHU-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.28
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 [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 154307442) is [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is CN1CCc2cc(F)c(OS(=O)(=O)C(F)(F)F)cc2C1c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is KRLVYJKKBQPTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4NO3S/c1-23-7-6-11-8-14(19)15(26-27(24,25)17(20,21)22)9-13(11)16(23)10-2-4-12(18)5-3-10/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 423.82 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154307442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).