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

C17H14ClF4NO3S — CID 86647721

IUPAC[4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClF4NO3S/c1-23-8-11-6-16(26-27(24,25)17(20,21)22)15(19)7-13(11)14(9-23)10-2-4-12(18)5-3-10/h2-7,14H,8-9H2,1H3
InChIKeyZBEWCWLFJMQWMH-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.28
Rot. Bonds3

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

[4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 86647721) has the molecular formula C17H14ClF4NO3S and a molecular weight of 423.82 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID86647721
Molecular FormulaC17H14ClF4NO3S
Molecular Weight423.82 g/mol
Exact Mass423.03
IUPAC Name[4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClF4NO3S/c1-23-8-11-6-16(26-27(24,25)17(20,21)22)15(19)7-13(11)14(9-23)10-2-4-12(18)5-3-10/h2-7,14H,8-9H2,1H3
InChIKeyZBEWCWLFJMQWMH-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 [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 86647721) is [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is CN1Cc2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2C(c2ccc(Cl)cc2)C1.
What is the InChIKey of [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is ZBEWCWLFJMQWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4NO3S/c1-23-8-11-6-16(26-27(24,25)17(20,21)22)15(19)7-13(11)14(9-23)10-2-4-12(18)5-3-10/h2-7,14H,8-9H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[4-(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 [4-(4-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86647721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).