ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate

C13H14F3NO3 — CID 78941971

IUPACethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-2-20-11(18)9-17(12(19)13(14,15)16)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyHXVTVJKLYLQOQF-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.14
Rot. Bonds5

About ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate

ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 78941971) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID78941971
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nameethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-2-20-11(18)9-17(12(19)13(14,15)16)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyHXVTVJKLYLQOQF-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 78941971) is ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is HXVTVJKLYLQOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-2-20-11(18)9-17(12(19)13(14,15)16)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 289.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 78941971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).