[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate

C13H13F9N2O5S — CID 135367222

IUPAC[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H13F6N2O2.CHF3O3S/c1-20(2,3)8-5-4-7(6-19-8)9(21)22-10(11(13,14)15)12(16,17)18;2-1(3,4)8(5,6)7/h4-6,10H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyXMAUIKATPOKRIW-UHFFFAOYSA-M
MW480.31 g/mol
LogP2.98
Rot. Bonds3

About [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate

[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate (PubChem CID 135367222) has the molecular formula C13H13F9N2O5S and a molecular weight of 480.31 g/mol. Its IUPAC name is [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate
PubChem CID135367222
Molecular FormulaC13H13F9N2O5S
Molecular Weight480.31 g/mol
Exact Mass480.04
IUPAC Name[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H13F6N2O2.CHF3O3S/c1-20(2,3)8-5-4-7(6-19-8)9(21)22-10(11(13,14)15)12(16,17)18;2-1(3,4)8(5,6)7/h4-6,10H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyXMAUIKATPOKRIW-UHFFFAOYSA-M
XLogP2.98
TPSA96.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate (CID 135367222) is [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is XMAUIKATPOKRIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F6N2O2.CHF3O3S/c1-20(2,3)8-5-4-7(6-19-8)9(21)22-10(11(13,14)15)12(16,17)18;2-1(3,4)8(5,6)7/h4-6,10H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate?
[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 480.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 135367222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).