[5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate

C19H14Cl2F3NO3S — CID 86631432

IUPAC[5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate
SMILESCc1nc2cc(OS(=O)(=O)C(F)(F)F)cc(Cl)c2c(C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2F3NO3S/c1-10-15(7-12-3-5-13(20)6-4-12)11(2)25-17-9-14(8-16(21)18(10)17)28-29(26,27)19(22,23)24/h3-6,8-9H,7H2,1-2H3
InChIKeyLELJXPLEEQTKHB-UHFFFAOYSA-N
MW464.29 g/mol
LogP5.98
Rot. Bonds4

About [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate

[5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 86631432) has the molecular formula C19H14Cl2F3NO3S and a molecular weight of 464.29 g/mol. Its IUPAC name is [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate
PubChem CID86631432
Molecular FormulaC19H14Cl2F3NO3S
Molecular Weight464.29 g/mol
Exact Mass463.00
IUPAC Name[5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate
SMILESCc1nc2cc(OS(=O)(=O)C(F)(F)F)cc(Cl)c2c(C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2F3NO3S/c1-10-15(7-12-3-5-13(20)6-4-12)11(2)25-17-9-14(8-16(21)18(10)17)28-29(26,27)19(22,23)24/h3-6,8-9H,7H2,1-2H3
InChIKeyLELJXPLEEQTKHB-UHFFFAOYSA-N
XLogP5.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 55.98
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 [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate (CID 86631432) is [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate is Cc1nc2cc(OS(=O)(=O)C(F)(F)F)cc(Cl)c2c(C)c1Cc1ccc(Cl)cc1.
What is the InChIKey of [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is LELJXPLEEQTKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO3S/c1-10-15(7-12-3-5-13(20)6-4-12)11(2)25-17-9-14(8-16(21)18(10)17)28-29(26,27)19(22,23)24/h3-6,8-9H,7H2,1-2H3.
What are the key properties of [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate?
[5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 464.29 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86631432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).