carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate

C7H12F3NO4 — CID 12753927

IUPACcarboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H11NO2.C2HF3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;(H,6,7)
InChIKeyKAWZQQBHZZRDIE-UHFFFAOYSA-N
MW231.17 g/mol
LogP-0.92
Rot. Bonds2

About carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate

carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 12753927) has the molecular formula C7H12F3NO4 and a molecular weight of 231.17 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate
PubChem CID12753927
Molecular FormulaC7H12F3NO4
Molecular Weight231.17 g/mol
Exact Mass231.07
IUPAC Namecarboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H11NO2.C2HF3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;(H,6,7)
InChIKeyKAWZQQBHZZRDIE-UHFFFAOYSA-N
XLogP-0.92
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate (CID 12753927) is carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate is C[N+](C)(C)CC(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is KAWZQQBHZZRDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C2HF3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;(H,6,7).
What are the key properties of carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate?
carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 231.17 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 12753927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).