2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium

C8H16F3N2O2+ — CID 90374847

IUPAC2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(C(N)=O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-13(2,3)4-5-15-6(7(12)14)8(9,10)11/h6H,4-5H2,1-3H3,(H-,12,14)/p+1
InChIKeyVPJXVMNTWYQMOM-UHFFFAOYSA-O
MW229.22 g/mol
LogP0.13
Rot. Bonds5

About 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium

2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium (PubChem CID 90374847) has the molecular formula C8H16F3N2O2+ and a molecular weight of 229.22 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium
PubChem CID90374847
Molecular FormulaC8H16F3N2O2+
Molecular Weight229.22 g/mol
Exact Mass229.12
IUPAC Name2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(C(N)=O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-13(2,3)4-5-15-6(7(12)14)8(9,10)11/h6H,4-5H2,1-3H3,(H-,12,14)/p+1
InChIKeyVPJXVMNTWYQMOM-UHFFFAOYSA-O
XLogP0.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium
CID 175461532
butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
CID 20759371
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride
CID 175461531
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
azane;2-carbamoyloxyethyl(trimethyl)azanium;chloride;hydrochloride
CID 174427776
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium
CID 123439848
trimethyl-[2-(2-prop-2-enoyloxyethoxyphosphanyloxy)ethyl]azanium
CID 16686360

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium (CID 90374847) is 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(C(N)=O)C(F)(F)F.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium?
The InChIKey is VPJXVMNTWYQMOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15F3N2O2/c1-13(2,3)4-5-15-6(7(12)14)8(9,10)11/h6H,4-5H2,1-3H3,(H-,12,14)/p+1.
What are the key properties of 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium?
2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium has a molecular weight of 229.22 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium is sourced from PubChem (CID 90374847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).