(2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium

C28H18F12N3O7S+ — CID 158687026

About (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium

(2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium (PubChem CID 158687026) has the molecular formula C28H18F12N3O7S+ and a molecular weight of 768.51 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
• PubChem CID: 158687026
• Molecular Formula: C28H18F12N3O7S+
• Molecular Weight: 768.51 g/mol
• Exact Mass: 768.07
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
• SMILES: C[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1.O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(F)nc1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C15H13F4N2O2.C12H4F5NO2.CHF3O3S/c1-21(2,3)11-5-4-8(7-20-11)15(22)23-14-12(18)9(16)6-10(17)13(14)19;13-6-3-7(14)10(17)11(9(6)16)20-12(19)5-1-2-8(15)18-4-5;2-1(3,4)8(5,6)7/h4-7H,1-3H3;1-4H;(H,5,6,7)/q+1
• InChIKey: IFWHVWGJGDAEJV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 132.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.51
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium (CID 158687026) is (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium is C[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1.O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(F)nc1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?

The InChIKey is IFWHVWGJGDAEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N2O2.C12H4F5NO2.CHF3O3S/c1-21(2,3)11-5-4-8(7-20-11)15(22)23-14-12(18)9(16)6-10(17)13(14)19;13-6-3-7(14)10(17)11(9(6)16)20-12(19)5-1-2-8(15)18-4-5;2-1(3,4)8(5,6)7/h4-7H,1-3H3;1-4H;(H,5,6,7)/q+1;;.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?

(2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium has a molecular weight of 768.51 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium is sourced from PubChem (CID 158687026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).