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

C10H10F3NO3 — CID 139567726

IUPAC[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h1,4-5H,6-7H2,2H3/b5-4+
InChIKeyBEUVAMMOMAJQKT-SNAWJCMRSA-N
MW249.19 g/mol
LogP0.74
Rot. Bonds3

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

[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate (PubChem CID 139567726) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
PubChem CID139567726
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h1,4-5H,6-7H2,2H3/b5-4+
InChIKeyBEUVAMMOMAJQKT-SNAWJCMRSA-N
XLogP0.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.74
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'}, {'alert_name': 'triple_bond', '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(prop-2-ynyl)amino]-2-oxoacetate?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate (CID 139567726) is [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate is C#CCN(C)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(prop-2-ynyl)amino]-2-oxoacetate?
The InChIKey is BEUVAMMOMAJQKT-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h1,4-5H,6-7H2,2H3/b5-4+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate?
[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate has a molecular weight of 249.19 g/mol, XLogP of 0.74, 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(prop-2-ynyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).