ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate

C9H13F2NO3 — CID 103514370

IUPACethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C9H13F2NO3/c1-3-5-12(9(14)8(10)11)6-7(13)15-4-2/h3,8H,1,4-6H2,2H3
InChIKeyLZNGXAZNWKBYHW-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.83
Rot. Bonds6

About ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate

ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate (PubChem CID 103514370) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate
PubChem CID103514370
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Nameethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C9H13F2NO3/c1-3-5-12(9(14)8(10)11)6-7(13)15-4-2/h3,8H,1,4-6H2,2H3
InChIKeyLZNGXAZNWKBYHW-UHFFFAOYSA-N
XLogP0.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.83
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-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate (CID 103514370) is ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)C(F)F.
What is the InChIKey of ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate?
The InChIKey is LZNGXAZNWKBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-3-5-12(9(14)8(10)11)6-7(13)15-4-2/h3,8H,1,4-6H2,2H3.
What are the key properties of ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate?
ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate has a molecular weight of 221.20 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2-difluoroacetyl)-prop-2-enylamino]acetate is sourced from PubChem (CID 103514370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).