ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate

C9H12F3NO3 — CID 115538850

IUPACethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-5-13(6-7(14)16-4-2)8(15)9(10,11)12/h3H,1,4-6H2,2H3
InChIKeyYYQCCZVPUOKHFS-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.13
Rot. Bonds5

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

ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 115538850) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID115538850
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-5-13(6-7(14)16-4-2)8(15)9(10,11)12/h3H,1,4-6H2,2H3
InChIKeyYYQCCZVPUOKHFS-UHFFFAOYSA-N
XLogP1.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 115538850) is ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate is C=CCN(CC(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is YYQCCZVPUOKHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-5-13(6-7(14)16-4-2)8(15)9(10,11)12/h3H,1,4-6H2,2H3.
What are the key properties of ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 239.19 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 115538850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).