4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate

C13H16F3NO3 — CID 139567673

IUPAC4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OCC#CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H16F3NO3/c1-5-8-17(12(2,3)4)10(18)11(19)20-9-6-7-13(14,15)16/h5H,1,8-9H2,2-4H3
InChIKeySFKWLLPTSJPODV-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.91
Rot. Bonds3

About 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate

4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567673) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567673
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OCC#CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H16F3NO3/c1-5-8-17(12(2,3)4)10(18)11(19)20-9-6-7-13(14,15)16/h5H,1,8-9H2,2-4H3
InChIKeySFKWLLPTSJPODV-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.91
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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Related Compounds

CID 88706113
CID 88706113
CID 139567535
CID 139567535
CID 139567536
CID 139567536
CID 139567590
CID 139567590
CID 139567598
CID 139567598
CID 139567599
CID 139567599
CID 139567630
CID 139567630
CID 139567633
CID 139567633
CID 139567638
CID 139567638
CID 139567656
CID 139567656
CID 139567680
CID 139567680
CID 139567681
CID 139567681

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (CID 139567673) is 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate is C=CCN(C(=O)C(=O)OCC#CC(F)(F)F)C(C)(C)C.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is SFKWLLPTSJPODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-5-8-17(12(2,3)4)10(18)11(19)20-9-6-7-13(14,15)16/h5H,1,8-9H2,2-4H3.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 291.27 g/mol, XLogP of 1.91, 3 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-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).