tetrabutylazanium;2,2,2-trifluoroacetate

C18H36F3NO2 — CID 3084618

IUPACtetrabutylazanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H36N.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyWTEXQPWIUJQYJQ-UHFFFAOYSA-M
MW355.49 g/mol
LogP4.30
Rot. Bonds12

About tetrabutylazanium;2,2,2-trifluoroacetate

tetrabutylazanium;2,2,2-trifluoroacetate (PubChem CID 3084618) has the molecular formula C18H36F3NO2 and a molecular weight of 355.49 g/mol. Its IUPAC name is tetrabutylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametetrabutylazanium;2,2,2-trifluoroacetate
PubChem CID3084618
Molecular FormulaC18H36F3NO2
Molecular Weight355.49 g/mol
Exact Mass355.27
IUPAC Nametetrabutylazanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H36N.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyWTEXQPWIUJQYJQ-UHFFFAOYSA-M
XLogP4.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrabutylammonium Acetate
CID 82707
Tetraethylammonium trifluoroacetate
CID 16212720
Methyltrioctylammonium trifluoroacetate
CID 14766720
N-Methyl-N,N,N-tributylammonium acetate
CID 9816633
1-Butyl-1-methylpyrrolidin-1-ium 2,2,2-trifluoroacetate
CID 45029431
Tetrabutylammonium propionate
CID 15847735
N,N,N-Tributylbutan-1-aminium acetate--water (1/1/1)
CID 71328216
Tetrabutyl ammonium fluoroacetate
CID 129696799
2-Chloro-2,2-difluoroacetate;tetrabutylazanium
CID 20212301
2,2,3,3,4,4,4-Heptafluorobutanoate;tetrabutylazanium
CID 20212303
Tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide
CID 21294986
Tetrapropylazanium;2,2,2-trifluoroacetate
CID 21902798

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;2,2,2-trifluoroacetate?
The IUPAC name of tetrabutylazanium;2,2,2-trifluoroacetate (CID 3084618) is tetrabutylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for tetrabutylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for tetrabutylazanium;2,2,2-trifluoroacetate is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])C(F)(F)F.
What is the InChIKey of tetrabutylazanium;2,2,2-trifluoroacetate?
The InChIKey is WTEXQPWIUJQYJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of tetrabutylazanium;2,2,2-trifluoroacetate?
tetrabutylazanium;2,2,2-trifluoroacetate has a molecular weight of 355.49 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 3084618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).