2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide

C26H31Br2F3NO2P — CID 86685028

IUPAC2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide
SMILESO=C(O)C(F)(F)F.[Br-].[Br-].[NH3+]CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NP.C2HF3O2.2BrH/c25-20-12-1-2-13-21-26(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;3-2(4,5)1(6)7;;/h3-11,14-19H,1-2,12-13,20-21,25H2;(H,6,7);2*1H/q+1;;;/p-1
InChIKeyUOZGGPJLKSCZBJ-UHFFFAOYSA-M
MW637.32 g/mol
LogP-1.58
Rot. Bonds9

About 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide

2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide (PubChem CID 86685028) has the molecular formula C26H31Br2F3NO2P and a molecular weight of 637.32 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide
PubChem CID86685028
Molecular FormulaC26H31Br2F3NO2P
Molecular Weight637.32 g/mol
Exact Mass635.04
IUPAC Name2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide
SMILESO=C(O)C(F)(F)F.[Br-].[Br-].[NH3+]CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NP.C2HF3O2.2BrH/c25-20-12-1-2-13-21-26(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;3-2(4,5)1(6)7;;/h3-11,14-19H,1-2,12-13,20-21,25H2;(H,6,7);2*1H/q+1;;;/p-1
InChIKeyUOZGGPJLKSCZBJ-UHFFFAOYSA-M
XLogP-1.58
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.32
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]hexylcarbamic acid
CID 142458590
6-[Bromo(triphenyl)-lambda5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate
CID 156874555
[6-Aminohexyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate;6-[bromo(triphenyl)-lambda5-phosphanyl]hexan-1-amine
CID 172230469
Azane;2,2,2-trifluoroacetic acid;triphenylphosphane
CID 172749120
6-Aminohexyl(triphenyl)phosphanium;2,2,2-trifluoroacetate;hydrobromide
CID 173973329
alpha-Triphenylphosphonioglycinate
CID 129837734
3-(Dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
CID 157825289
[6-Aminohexyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 172230470
(Carboxymethylamino)-triphenylphosphanium
CID 13429026
Cyclohexanamine;2-diphenylphosphanylacetic acid
CID 17389376
[Amino(carboxy)methyl]-triphenylphosphanium
CID 129837735

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide?
The IUPAC name of 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide (CID 86685028) is 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide is O=C(O)C(F)(F)F.[Br-].[Br-].[NH3+]CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide?
The InChIKey is UOZGGPJLKSCZBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29NP.C2HF3O2.2BrH/c25-20-12-1-2-13-21-26(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;3-2(4,5)1(6)7;;/h3-11,14-19H,1-2,12-13,20-21,25H2;(H,6,7);2*1H/q+1;;;/p-1.
What are the key properties of 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide?
2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide has a molecular weight of 637.32 g/mol, XLogP of -1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;6-triphenylphosphaniumylhexylazanium;dibromide is sourced from PubChem (CID 86685028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).