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

C12H12F3NO3 — CID 63374519

IUPACmethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-19-10(17)8-16(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyVLGFIFQEHUGDSH-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.75
Rot. Bonds4

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

methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 63374519) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID63374519
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namemethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-19-10(17)8-16(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyVLGFIFQEHUGDSH-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 63374519) is methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is VLGFIFQEHUGDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-19-10(17)8-16(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate?
methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 275.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 63374519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).