(2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C23H21F13N2O6S2 — CID 140692454

About (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

(2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 140692454) has the molecular formula C23H21F13N2O6S2 and a molecular weight of 732.54 g/mol. Its IUPAC name is (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
• PubChem CID: 140692454
• Molecular Formula: C23H21F13N2O6S2
• Molecular Weight: 732.54 g/mol
• Exact Mass: 732.06
• IUPAC Name: (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
• SMILES: C[N+]12CC[N+](F)(CC1)[C@H](c1ccccc1C(F)(F)F)[C@H]2c1ccccc1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C21H21F7N2.2CHF3O3S/c1-29-10-12-30(28,13-11-29)19(15-7-3-5-9-17(15)21(25,26)27)18(29)14-6-2-4-8-16(14)20(22,23)24;2*2-1(3,4)8(5,6)7/h2-9,18-19H,10-13H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t18-,19-,29?,30?;;/m1../s1
• InChIKey: XQAZWBTULOYPLQ-YUZNETOQSA-L
• XLogP: 5.78
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?

The IUPAC name of (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 140692454) is (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

What is the SMILES notation for (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?

The canonical SMILES for (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is C[N+]12CC[N+](F)(CC1)[C@H](c1ccccc1C(F)(F)F)[C@H]2c1ccccc1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?

The InChIKey is XQAZWBTULOYPLQ-YUZNETOQSA-L. The full InChI is InChI=1S/C21H21F7N2.2CHF3O3S/c1-29-10-12-30(28,13-11-29)19(15-7-3-5-9-17(15)21(25,26)27)18(29)14-6-2-4-8-16(14)20(22,23)24;2*2-1(3,4)8(5,6)7/h2-9,18-19H,10-13H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t18-,19-,29?,30?;;/m1../s1.

What are the key properties of (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?

(2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 732.54 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 140692454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).