[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate

C12H15F3N2O3 — CID 11087600

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CC(=O)NCCc1ccccc1
InChIInChI=1S/C10H14N2O.C2HF3O2/c11-8-10(13)12-7-6-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5H,6-8,11H2,(H,12,13);(H,6,7)
InChIKeyMLHCSVHLWZQJRR-UHFFFAOYSA-N
MW292.26 g/mol
LogP-1.11
Rot. Bonds4

About [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate

[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 11087600) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
PubChem CID11087600
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CC(=O)NCCc1ccccc1
InChIInChI=1S/C10H14N2O.C2HF3O2/c11-8-10(13)12-7-6-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5H,6-8,11H2,(H,12,13);(H,6,7)
InChIKeyMLHCSVHLWZQJRR-UHFFFAOYSA-N
XLogP-1.11
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate
CID 11056726
[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 20850754
sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate
CID 155944067
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
N'-[2-(2-fluorophenyl)ethyl]-N-(2-phenylethyl)propanediamide
CID 108947912
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
2-phenylethylcarbamothioic S-acid
CID 11116669
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate (CID 11087600) is [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is MLHCSVHLWZQJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.C2HF3O2/c11-8-10(13)12-7-6-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5H,6-8,11H2,(H,12,13);(H,6,7).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 292.26 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11087600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).