ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate

C7H9ClF3NO3 — CID 4169009

IUPACethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)CCl)C(F)(F)F
InChIInChI=1S/C7H9ClF3NO3/c1-2-15-6(14)5(7(9,10)11)12-4(13)3-8/h5H,2-3H2,1H3,(H,12,13)
InChIKeyDYLLRQXFQOUSAI-UHFFFAOYSA-N
MW247.60 g/mol
LogP0.84
Rot. Bonds4

About ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate

ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 4169009) has the molecular formula C7H9ClF3NO3 and a molecular weight of 247.60 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate
PubChem CID4169009
Molecular FormulaC7H9ClF3NO3
Molecular Weight247.60 g/mol
Exact Mass247.02
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)CCl)C(F)(F)F
InChIInChI=1S/C7H9ClF3NO3/c1-2-15-6(14)5(7(9,10)11)12-4(13)3-8/h5H,2-3H2,1H3,(H,12,13)
InChIKeyDYLLRQXFQOUSAI-UHFFFAOYSA-N
XLogP0.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 50.84
H-Bond Donors ≤ 51
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)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate (CID 4169009) is ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)CCl)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is DYLLRQXFQOUSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3NO3/c1-2-15-6(14)5(7(9,10)11)12-4(13)3-8/h5H,2-3H2,1H3,(H,12,13).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate?
ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 247.60 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 4169009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).