2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate

C8H10F3NO3 — CID 166879392

IUPAC2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OCC(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-5(2)7(14)12-3-6(13)15-4-8(9,10)11/h1,3-4H2,2H3,(H,12,14)
InChIKeyOZJQCCZPYPFLEP-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate

2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate (PubChem CID 166879392) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate
PubChem CID166879392
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OCC(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-5(2)7(14)12-3-6(13)15-4-8(9,10)11/h1,3-4H2,2H3,(H,12,14)
InChIKeyOZJQCCZPYPFLEP-UHFFFAOYSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate (CID 166879392) is 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate is C=C(C)C(=O)NCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is OZJQCCZPYPFLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-5(2)7(14)12-3-6(13)15-4-8(9,10)11/h1,3-4H2,2H3,(H,12,14).
What are the key properties of 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate?
2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 166879392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).