[1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

C6H9F3N2O3 — CID 87228783

IUPAC[1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)C(N)OC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O3/c1-11(2)4(12)3(10)14-5(13)6(7,8)9/h3H,10H2,1-2H3
InChIKeyLLAFJPMEMIEFEZ-UHFFFAOYSA-N
MW214.14 g/mol
LogP-0.54
Rot. Bonds2

About [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 87228783) has the molecular formula C6H9F3N2O3 and a molecular weight of 214.14 g/mol. Its IUPAC name is [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID87228783
Molecular FormulaC6H9F3N2O3
Molecular Weight214.14 g/mol
Exact Mass214.06
IUPAC Name[1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)C(N)OC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O3/c1-11(2)4(12)3(10)14-5(13)6(7,8)9/h3H,10H2,1-2H3
InChIKeyLLAFJPMEMIEFEZ-UHFFFAOYSA-N
XLogP-0.54
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 87228783) is [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is CN(C)C(=O)C(N)OC(=O)C(F)(F)F.
What is the InChIKey of [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is LLAFJPMEMIEFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3/c1-11(2)4(12)3(10)14-5(13)6(7,8)9/h3H,10H2,1-2H3.
What are the key properties of [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 214.14 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87228783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).