(2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C12H10F3NO3 — CID 4779737

IUPAC(2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESNC(=O)COC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)9-3-1-2-8(6-9)4-5-11(18)19-7-10(16)17/h1-6H,7H2,(H2,16,17)
InChIKeyJPJWGHDFIFLONV-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.75
Rot. Bonds4

About (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

(2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 4779737) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID4779737
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESNC(=O)COC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)9-3-1-2-8(6-9)4-5-11(18)19-7-10(16)17/h1-6H,7H2,(H2,16,17)
InChIKeyJPJWGHDFIFLONV-UHFFFAOYSA-N
XLogP1.75
TPSA69.39 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 ≤ 51.75
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-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 4779737) is (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is NC(=O)COC(=O)C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is JPJWGHDFIFLONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)9-3-1-2-8(6-9)4-5-11(18)19-7-10(16)17/h1-6H,7H2,(H2,16,17).
What are the key properties of (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 273.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 4779737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).