3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate

C25H27F3NO2P — CID 171931627

IUPAC3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H27NP.C2HF3O2/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;3-2(4,5)1(6)7/h3-11,13-18H,12,19-20H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyDJLSEHWJQAUXON-UHFFFAOYSA-M
MW461.46 g/mol
LogP3.23
Rot. Bonds7

About 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate

3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 171931627) has the molecular formula C25H27F3NO2P and a molecular weight of 461.46 g/mol. Its IUPAC name is 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate
PubChem CID171931627
Molecular FormulaC25H27F3NO2P
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC Name3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H27NP.C2HF3O2/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;3-2(4,5)1(6)7/h3-11,13-18H,12,19-20H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyDJLSEHWJQAUXON-UHFFFAOYSA-M
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Triphenylphosphonio)difluoroacetate
CID 71812679
Methyl(triphenyl)phosphanium;2,2,2-trifluoroacetate
CID 22365540
[Methyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 135046020
Trifluoroacetoxymercuriomethylenetriphenyl-phosphorane
CID 129738332
[Hexyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 134976710
Hexyl(triphenyl)phosphanium;2,2,2-trifluoroacetate
CID 176444155
N,N-bis(diphenylphosphanylmethyl)-2,2,2-trifluoroethanamine;palladium(2+);diacetate
CID 15869781
2,2,2-Trifluoroacetate;triphenylphosphanium
CID 19764058
Ethyl(triphenyl)phosphanium;2,2,2-trifluoroacetate
CID 20430784
3-[[2-(Dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462842
N,N2-dimethyl-N-[3-(triphenylphosphonio)propyl]-glycinamide trifluoroacetate
CID 131736997
[Ethyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 145803839

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate (CID 171931627) is 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate is CN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The InChIKey is DJLSEHWJQAUXON-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27NP.C2HF3O2/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;3-2(4,5)1(6)7/h3-11,13-18H,12,19-20H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 461.46 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 171931627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).