ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate

C8H11ClF3NO3 — CID 122624952

IUPACethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C8H11ClF3NO3/c1-2-16-7(15)4-13(6(14)3-9)5-8(10,11)12/h2-5H2,1H3
InChIKeyFDEANTBHRZPJDT-UHFFFAOYSA-N
MW261.63 g/mol
LogP1.18
Rot. Bonds5

About ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate

ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate (PubChem CID 122624952) has the molecular formula C8H11ClF3NO3 and a molecular weight of 261.63 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate
PubChem CID122624952
Molecular FormulaC8H11ClF3NO3
Molecular Weight261.63 g/mol
Exact Mass261.04
IUPAC Nameethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C8H11ClF3NO3/c1-2-16-7(15)4-13(6(14)3-9)5-8(10,11)12/h2-5H2,1H3
InChIKeyFDEANTBHRZPJDT-UHFFFAOYSA-N
XLogP1.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate (CID 122624952) is ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate is CCOC(=O)CN(CC(F)(F)F)C(=O)CCl.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate?
The InChIKey is FDEANTBHRZPJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO3/c1-2-16-7(15)4-13(6(14)3-9)5-8(10,11)12/h2-5H2,1H3.
What are the key properties of ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate?
ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate has a molecular weight of 261.63 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)-(2,2,2-trifluoroethyl)amino]acetate is sourced from PubChem (CID 122624952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).