[2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate

C12H10F3NO3 — CID 166611160

IUPAC[2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3NO3/c1-6(2)12(18)19-5-10(17)16-7-3-8(13)11(15)9(14)4-7/h3-4H,1,5H2,2H3,(H,16,17)
InChIKeyDCCLZQIEGDJTRN-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.16
Rot. Bonds4

About [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate

[2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate (PubChem CID 166611160) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate
PubChem CID166611160
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name[2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3NO3/c1-6(2)12(18)19-5-10(17)16-7-3-8(13)11(15)9(14)4-7/h3-4H,1,5H2,2H3,(H,16,17)
InChIKeyDCCLZQIEGDJTRN-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate (CID 166611160) is [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate?
The InChIKey is DCCLZQIEGDJTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-6(2)12(18)19-5-10(17)16-7-3-8(13)11(15)9(14)4-7/h3-4H,1,5H2,2H3,(H,16,17).
What are the key properties of [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate?
[2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate has a molecular weight of 273.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trifluoroanilino)ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166611160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).