triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate

C12H21F8NO3S — CID 112758324

IUPACtriethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CCCC(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21F5N.CHF3O3S/c1-4-17(5-2,6-3)9-7-8-10(12,13)11(14,15)16;2-1(3,4)8(5,6)7/h4-9H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYKQBXZZIPHTFIQ-UHFFFAOYSA-M
MW411.36 g/mol
LogP3.89
Rot. Bonds7

About triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate

triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate (PubChem CID 112758324) has the molecular formula C12H21F8NO3S and a molecular weight of 411.36 g/mol. Its IUPAC name is triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametriethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate
PubChem CID112758324
Molecular FormulaC12H21F8NO3S
Molecular Weight411.36 g/mol
Exact Mass411.11
IUPAC Nametriethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CCCC(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21F5N.CHF3O3S/c1-4-17(5-2,6-3)9-7-8-10(12,13)11(14,15)16;2-1(3,4)8(5,6)7/h4-9H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYKQBXZZIPHTFIQ-UHFFFAOYSA-M
XLogP3.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.89
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 triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate?
The IUPAC name of triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate (CID 112758324) is triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate is CC[N+](CC)(CC)CCCC(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate?
The InChIKey is YKQBXZZIPHTFIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21F5N.CHF3O3S/c1-4-17(5-2,6-3)9-7-8-10(12,13)11(14,15)16;2-1(3,4)8(5,6)7/h4-9H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate?
triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate has a molecular weight of 411.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(4,4,5,5,5-pentafluoropentyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 112758324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).