tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate

C19H27F9N6OP2 — CID 146524932

IUPACtripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate
SMILESFC(F)(F)c1cccc2c1nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C19H27F3N6OP.F6P/c20-19(21,22)16-8-7-9-17-18(16)23-24-28(17)29-30(25-10-1-2-11-25,26-12-3-4-13-26)27-14-5-6-15-27;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1
InChIKeyVQQDREPGIGLPAK-UHFFFAOYSA-N
MW588.40 g/mol
LogP7.23
Rot. Bonds5

About tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate

tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate (PubChem CID 146524932) has the molecular formula C19H27F9N6OP2 and a molecular weight of 588.40 g/mol. Its IUPAC name is tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate.

Molecular Properties

Compound Nametripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate
PubChem CID146524932
Molecular FormulaC19H27F9N6OP2
Molecular Weight588.40 g/mol
Exact Mass588.16
IUPAC Nametripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate
SMILESFC(F)(F)c1cccc2c1nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C19H27F3N6OP.F6P/c20-19(21,22)16-8-7-9-17-18(16)23-24-28(17)29-30(25-10-1-2-11-25,26-12-3-4-13-26)27-14-5-6-15-27;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1
InChIKeyVQQDREPGIGLPAK-UHFFFAOYSA-N
XLogP7.23
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.40
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate?
The IUPAC name of tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate (CID 146524932) is tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate.
What is the SMILES notation for tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate?
The canonical SMILES for tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate is FC(F)(F)c1cccc2c1nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate?
The InChIKey is VQQDREPGIGLPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6OP.F6P/c20-19(21,22)16-8-7-9-17-18(16)23-24-28(17)29-30(25-10-1-2-11-25,26-12-3-4-13-26)27-14-5-6-15-27;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1.
What are the key properties of tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate?
tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate has a molecular weight of 588.40 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tripyrrolidin-1-yl-[4-(trifluoromethyl)benzotriazol-1-yl]oxyphosphanium hexafluorophosphate is sourced from PubChem (CID 146524932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).