(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C8H9F3N2O4 — CID 60892369

IUPAC(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC(F)(F)F)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H9F3N2O4/c1-13(4-8(9,10)11)7(17)12-5(14)2-3-6(15)16/h2-3H,4H2,1H3,(H,15,16)(H,12,14,17)/b3-2+
InChIKeyZGRRKKMLDARCNC-NSCUHMNNSA-N
MW254.16 g/mol
LogP0.36
Rot. Bonds3

About (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 60892369) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID60892369
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC(F)(F)F)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H9F3N2O4/c1-13(4-8(9,10)11)7(17)12-5(14)2-3-6(15)16/h2-3H,4H2,1H3,(H,15,16)(H,12,14,17)/b3-2+
InChIKeyZGRRKKMLDARCNC-NSCUHMNNSA-N
XLogP0.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.36
H-Bond Donors ≤ 52
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-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 60892369) is (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CN(CC(F)(F)F)C(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZGRRKKMLDARCNC-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c1-13(4-8(9,10)11)7(17)12-5(14)2-3-6(15)16/h2-3H,4H2,1H3,(H,15,16)(H,12,14,17)/b3-2+.
What are the key properties of (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 254.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60892369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).