Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate

C22H36F18NP — CID 45268491

IUPAC—
SMILESCCCC[N+](CCCC)(CCCC)CCCC.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H36N.C6F18P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h5-16H2,1-4H3;/q+1;-1
InChIKeyPWTQNCVIWOMBPP-UHFFFAOYSA-N
MW687.47 g/mol
LogP12.20
Rot. Bonds15

About Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate

Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate (PubChem CID 45268491) has the molecular formula C22H36F18NP and a molecular weight of 687.47 g/mol.

Molecular Properties

Compound NameTetrabutylammonium tris(pentafluoroethyl)triflrorophosphate
PubChem CID45268491
Molecular FormulaC22H36F18NP
Molecular Weight687.47 g/mol
Exact Mass687.23
IUPAC Name—
SMILESCCCC[N+](CCCC)(CCCC)CCCC.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H36N.C6F18P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h5-16H2,1-4H3;/q+1;-1
InChIKeyPWTQNCVIWOMBPP-UHFFFAOYSA-N
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.47
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate?
The IUPAC name of Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate (CID 45268491) is not available.
What is the SMILES notation for Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate?
The canonical SMILES for Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate is CCCC[N+](CCCC)(CCCC)CCCC.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate?
The InChIKey is PWTQNCVIWOMBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C6F18P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h5-16H2,1-4H3;/q+1;-1.
What are the key properties of Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate?
Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate has a molecular weight of 687.47 g/mol, XLogP of 12.20, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate is sourced from PubChem (CID 45268491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).