[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate

C20H21F3N2O4S — CID 76830838

IUPAC[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C20H21F3N2O4S/c1-2-12-11-25-8-6-13(12)9-18(25)19(26)15-5-7-24-17-4-3-14(10-16(15)17)29-30(27,28)20(21,22)23/h2-5,7,10,12-13,18-19,26H,1,6,8-9,11H2
InChIKeyFFNTVZCPEIRSMN-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.39
Rot. Bonds5

About [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate

[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 76830838) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate
PubChem CID76830838
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C20H21F3N2O4S/c1-2-12-11-25-8-6-13(12)9-18(25)19(26)15-5-7-24-17-4-3-14(10-16(15)17)29-30(27,28)20(21,22)23/h2-5,7,10,12-13,18-19,26H,1,6,8-9,11H2
InChIKeyFFNTVZCPEIRSMN-UHFFFAOYSA-N
XLogP3.39
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate (CID 76830838) is [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate is C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is FFNTVZCPEIRSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-2-12-11-25-8-6-13(12)9-18(25)19(26)15-5-7-24-17-4-3-14(10-16(15)17)29-30(27,28)20(21,22)23/h2-5,7,10,12-13,18-19,26H,1,6,8-9,11H2.
What are the key properties of [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate?
[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 442.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 76830838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).