4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate

C22H17F4NO3S — CID 156761866

IUPAC4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate
SMILESCC[n+]1ccc(-c2c3ccccc3cc3ccccc23)cc1F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H17FN.CHF3O3S/c1-2-23-12-11-17(14-20(23)22)21-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)21;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJHOWPOVMROLWGI-UHFFFAOYSA-M
MW451.44 g/mol
LogP5.16
Rot. Bonds2

About 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate

4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate (PubChem CID 156761866) has the molecular formula C22H17F4NO3S and a molecular weight of 451.44 g/mol. Its IUPAC name is 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate
PubChem CID156761866
Molecular FormulaC22H17F4NO3S
Molecular Weight451.44 g/mol
Exact Mass451.09
IUPAC Name4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate
SMILESCC[n+]1ccc(-c2c3ccccc3cc3ccccc23)cc1F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H17FN.CHF3O3S/c1-2-23-12-11-17(14-20(23)22)21-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)21;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJHOWPOVMROLWGI-UHFFFAOYSA-M
XLogP5.16
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate (CID 156761866) is 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate is CC[n+]1ccc(-c2c3ccccc3cc3ccccc23)cc1F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is JHOWPOVMROLWGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17FN.CHF3O3S/c1-2-23-12-11-17(14-20(23)22)21-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)21;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate?
4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 451.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 156761866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).