1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate

C15H20F18NP — CID 23082572

IUPAC—
SMILESCCCC[N+]1(C)CCCC1.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/C9H20N.C6F18P/c1-3-4-7-10(2)8-5-6-9-10;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/h3-9H2,1-2H3;/q+1;-1
InChIKeyKNGDDPFNUUIHKR-UHFFFAOYSA-N
MW587.27 g/mol
LogP9.22
Rot. Bonds6

About 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate

1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate (PubChem CID 23082572) has the molecular formula C15H20F18NP and a molecular weight of 587.27 g/mol.

Molecular Properties

Compound Name1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate
PubChem CID23082572
Molecular FormulaC15H20F18NP
Molecular Weight587.27 g/mol
Exact Mass587.10
IUPAC Name—
SMILESCCCC[N+]1(C)CCCC1.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/C9H20N.C6F18P/c1-3-4-7-10(2)8-5-6-9-10;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/h3-9H2,1-2H3;/q+1;-1
InChIKeyKNGDDPFNUUIHKR-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.27
LogP ≤ 59.22
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'}

Analyze 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate?
The IUPAC name of 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate (CID 23082572) is not available.
What is the SMILES notation for 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate?
The canonical SMILES for 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate is CCCC[N+]1(C)CCCC1.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 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate?
The InChIKey is KNGDDPFNUUIHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.C6F18P/c1-3-4-7-10(2)8-5-6-9-10;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/h3-9H2,1-2H3;/q+1;-1.
What are the key properties of 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate?
1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate has a molecular weight of 587.27 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate is sourced from PubChem (CID 23082572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).