2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate

C14H18F15NO3S — CID 112758330

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H18F12N.CHF3O3S/c1-4-26(5-2,6-3)7-9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(14)15;2-1(3,4)8(5,6)7/h8H,4-7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYJTJLNLCWIAWRV-UHFFFAOYSA-M
MW565.34 g/mol
LogP5.36
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate (PubChem CID 112758330) has the molecular formula C14H18F15NO3S and a molecular weight of 565.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate
PubChem CID112758330
Molecular FormulaC14H18F15NO3S
Molecular Weight565.34 g/mol
Exact Mass565.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H18F12N.CHF3O3S/c1-4-26(5-2,6-3)7-9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(14)15;2-1(3,4)8(5,6)7/h8H,4-7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYJTJLNLCWIAWRV-UHFFFAOYSA-M
XLogP5.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.34
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate (CID 112758330) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate is CC[N+](CC)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate?
The InChIKey is YJTJLNLCWIAWRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F12N.CHF3O3S/c1-4-26(5-2,6-3)7-9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(14)15;2-1(3,4)8(5,6)7/h8H,4-7H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate has a molecular weight of 565.34 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl(triethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 112758330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).