[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate

C9H9F6NO3 — CID 139567621

IUPAC[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H9F6NO3/c1-16(5-9(13,14)15)6(17)7(18)19-4-2-3-8(10,11)12/h2-3H,4-5H2,1H3/b3-2+
InChIKeyAZYBQCHZEKSSKI-NSCUHMNNSA-N
MW293.16 g/mol
LogP1.67
Rot. Bonds3

About [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate

[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567621) has the molecular formula C9H9F6NO3 and a molecular weight of 293.16 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567621
Molecular FormulaC9H9F6NO3
Molecular Weight293.16 g/mol
Exact Mass293.05
IUPAC Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H9F6NO3/c1-16(5-9(13,14)15)6(17)7(18)19-4-2-3-8(10,11)12/h2-3H,4-5H2,1H3/b3-2+
InChIKeyAZYBQCHZEKSSKI-NSCUHMNNSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567621) is [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate is CN(CC(F)(F)F)C(=O)C(=O)OC/C=C/C(F)(F)F.
What is the InChIKey of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is AZYBQCHZEKSSKI-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9F6NO3/c1-16(5-9(13,14)15)6(17)7(18)19-4-2-3-8(10,11)12/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 293.16 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).