2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate

C6H3Cl2F4NO3S — CID 2737311

IUPAC2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate
SMILESF[n+]1c(Cl)cccc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H3Cl2FN.CHF3O3S/c6-4-2-1-3-5(7)9(4)8;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1
InChIKeyKDFRVNARKRKXQQ-UHFFFAOYSA-M
MW316.06 g/mol
LogP2.06
Rot. Bonds

About 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate

2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate (PubChem CID 2737311) has the molecular formula C6H3Cl2F4NO3S and a molecular weight of 316.06 g/mol. Its IUPAC name is 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate
PubChem CID2737311
Molecular FormulaC6H3Cl2F4NO3S
Molecular Weight316.06 g/mol
Exact Mass314.91
IUPAC Name2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate
SMILESF[n+]1c(Cl)cccc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H3Cl2FN.CHF3O3S/c6-4-2-1-3-5(7)9(4)8;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1
InChIKeyKDFRVNARKRKXQQ-UHFFFAOYSA-M
XLogP2.06
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate (CID 2737311) is 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate is F[n+]1c(Cl)cccc1Cl.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is KDFRVNARKRKXQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H3Cl2FN.CHF3O3S/c6-4-2-1-3-5(7)9(4)8;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate?
2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 316.06 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-fluoropyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2737311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).