bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate

C8H16F3NO4 — CID 87299109

IUPACbis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate
SMILESCOCC[NH2+]CCOC.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H15NO2.C2HF3O2/c1-8-5-3-7-4-6-9-2;3-2(4,5)1(6)7/h7H,3-6H2,1-2H3;(H,6,7)
InChIKeyMJLHXVZVYAUERW-UHFFFAOYSA-N
MW247.21 g/mol
LogP-1.86
Rot. Bonds6

About bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate

bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 87299109) has the molecular formula C8H16F3NO4 and a molecular weight of 247.21 g/mol. Its IUPAC name is bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate
PubChem CID87299109
Molecular FormulaC8H16F3NO4
Molecular Weight247.21 g/mol
Exact Mass247.10
IUPAC Namebis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate
SMILESCOCC[NH2+]CCOC.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H15NO2.C2HF3O2/c1-8-5-3-7-4-6-9-2;3-2(4,5)1(6)7/h7H,3-6H2,1-2H3;(H,6,7)
InChIKeyMJLHXVZVYAUERW-UHFFFAOYSA-N
XLogP-1.86
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate (CID 87299109) is bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate is COCC[NH2+]CCOC.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is MJLHXVZVYAUERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2.C2HF3O2/c1-8-5-3-7-4-6-9-2;3-2(4,5)1(6)7/h7H,3-6H2,1-2H3;(H,6,7).
What are the key properties of bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate?
bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 247.21 g/mol, XLogP of -1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87299109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).