ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate

C6H8ClF2NO3 — CID 91717647

IUPACethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2NO3/c1-2-13-4(11)3-10-5(12)6(7,8)9/h2-3H2,1H3,(H,10,12)
InChIKeyYMTCSJDPNOTFEL-UHFFFAOYSA-N
MW215.58 g/mol
LogP0.50
Rot. Bonds4

About ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate

ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate (PubChem CID 91717647) has the molecular formula C6H8ClF2NO3 and a molecular weight of 215.58 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate
PubChem CID91717647
Molecular FormulaC6H8ClF2NO3
Molecular Weight215.58 g/mol
Exact Mass215.02
IUPAC Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2NO3/c1-2-13-4(11)3-10-5(12)6(7,8)9/h2-3H2,1H3,(H,10,12)
InChIKeyYMTCSJDPNOTFEL-UHFFFAOYSA-N
XLogP0.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.58
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-chloroacetamido)acetate
CID 179518
Ethyl 2-(2,2,2-trifluoroacetamido)acetate
CID 580910
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
Glycine, N-(trifluoroacetyl)-, butyl ester
CID 522617
L-2-Aminobutyric acid, N-chlorodifluoroacetyl-, ethyl ester
CID 91725713
Ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate
CID 4169009
Propyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 15607406
Acetic acid, 2-oxo-2-[(2,2,2-trifluoroethyl)amino]-, ethyl ester
CID 59313622
Ethyl 2-[(2,2-difluoroacetyl)amino]acetate
CID 103514329
Ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate
CID 122624952
Ethane;ethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 153586585
2,2,2-Trifluoroethyl 2-acetamidoacetate
CID 75414226

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate (CID 91717647) is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate is CCOC(=O)CNC(=O)C(F)(F)Cl.
What is the InChIKey of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate?
The InChIKey is YMTCSJDPNOTFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF2NO3/c1-2-13-4(11)3-10-5(12)6(7,8)9/h2-3H2,1H3,(H,10,12).
What are the key properties of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate?
ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate has a molecular weight of 215.58 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]acetate is sourced from PubChem (CID 91717647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).