acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid

C20H41F3NO4+ — CID 162278422

IUPACacetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid
SMILESCC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H36N.C2HF3O2.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7;1-2(3)4/h5-16H2,1-4H3;(H,6,7);1H3,(H,3,4)/q+1;;
InChIKeyRHTZHIGVQYRMHB-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.73
Rot. Bonds12

About acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid

acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid (PubChem CID 162278422) has the molecular formula C20H41F3NO4+ and a molecular weight of 416.55 g/mol. Its IUPAC name is acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameacetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid
PubChem CID162278422
Molecular FormulaC20H41F3NO4+
Molecular Weight416.55 g/mol
Exact Mass416.30
IUPAC Nameacetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid
SMILESCC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H36N.C2HF3O2.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7;1-2(3)4/h5-16H2,1-4H3;(H,6,7);1H3,(H,3,4)/q+1;;
InChIKeyRHTZHIGVQYRMHB-UHFFFAOYSA-N
XLogP5.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid (CID 162278422) is acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid is CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(F)(F)F.
What is the InChIKey of acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is RHTZHIGVQYRMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C2HF3O2.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7;1-2(3)4/h5-16H2,1-4H3;(H,6,7);1H3,(H,3,4)/q+1;;.
What are the key properties of acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid?
acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 416.55 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162278422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).