(E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid

C7H7F3N2O4 — CID 28746594

IUPAC(E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H7F3N2O4/c8-7(9,10)3-11-6(16)12-4(13)1-2-5(14)15/h1-2H,3H2,(H,14,15)(H2,11,12,13,16)/b2-1+
InChIKeyNWWBNEUBSOTWBI-OWOJBTEDSA-N
MW240.14 g/mol
LogP0.02
Rot. Bonds3

About (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid (PubChem CID 28746594) has the molecular formula C7H7F3N2O4 and a molecular weight of 240.14 g/mol. Its IUPAC name is (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid
PubChem CID28746594
Molecular FormulaC7H7F3N2O4
Molecular Weight240.14 g/mol
Exact Mass240.04
IUPAC Name(E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H7F3N2O4/c8-7(9,10)3-11-6(16)12-4(13)1-2-5(14)15/h1-2H,3H2,(H,14,15)(H2,11,12,13,16)/b2-1+
InChIKeyNWWBNEUBSOTWBI-OWOJBTEDSA-N
XLogP0.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 50.02
H-Bond Donors ≤ 53
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 (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid (CID 28746594) is (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid?
The InChIKey is NWWBNEUBSOTWBI-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H7F3N2O4/c8-7(9,10)3-11-6(16)12-4(13)1-2-5(14)15/h1-2H,3H2,(H,14,15)(H2,11,12,13,16)/b2-1+.
What are the key properties of (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid has a molecular weight of 240.14 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2,2,2-trifluoroethylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 28746594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).