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

C10H8F3NO3 — CID 139567705

IUPAC4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C10H8F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h1H,6-7H2,2H3
InChIKeyWDLOPBZVOQYPSO-UHFFFAOYSA-N
MW247.17 g/mol
LogP0.19
Rot. Bonds2

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

4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate (PubChem CID 139567705) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
PubChem CID139567705
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C10H8F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h1H,6-7H2,2H3
InChIKeyWDLOPBZVOQYPSO-UHFFFAOYSA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate (CID 139567705) is 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate is C#CCN(C)C(=O)C(=O)OCC#CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate?
The InChIKey is WDLOPBZVOQYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h1H,6-7H2,2H3.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate has a molecular weight of 247.17 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).