[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate

C13H15F4NO3 — CID 139567579

IUPAC[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C(=O)C(=O)OC/C=C(\F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H15F4NO3/c1-5-7-18(12(2,3)4)10(19)11(20)21-8-6-9(14)13(15,16)17/h1,6H,7-8H2,2-4H3/b9-6-
InChIKeyTWFJOJLWSLKOAQ-TWGQIWQCSA-N
MW309.26 g/mol
LogP2.21
Rot. Bonds3

About [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate

[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate (PubChem CID 139567579) has the molecular formula C13H15F4NO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
PubChem CID139567579
Molecular FormulaC13H15F4NO3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Name[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C(=O)C(=O)OC/C=C(\F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H15F4NO3/c1-5-7-18(12(2,3)4)10(19)11(20)21-8-6-9(14)13(15,16)17/h1,6H,7-8H2,2-4H3/b9-6-
InChIKeyTWFJOJLWSLKOAQ-TWGQIWQCSA-N
XLogP2.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.21
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 [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The IUPAC name of [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate (CID 139567579) is [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate.
What is the SMILES notation for [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The canonical SMILES for [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate is C#CCN(C(=O)C(=O)OC/C=C(\F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The InChIKey is TWFJOJLWSLKOAQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H15F4NO3/c1-5-7-18(12(2,3)4)10(19)11(20)21-8-6-9(14)13(15,16)17/h1,6H,7-8H2,2-4H3/b9-6-.
What are the key properties of [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate has a molecular weight of 309.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).