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

C9H7F6NO3 — CID 139567543

IUPAC4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C9H7F6NO3/c1-16(5-9(13,14)15)6(17)7(18)19-4-2-3-8(10,11)12/h4-5H2,1H3
InChIKeyMXKYSSXJMKHWJM-UHFFFAOYSA-N
MW291.15 g/mol
LogP1.12
Rot. Bonds2

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

4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567543) has the molecular formula C9H7F6NO3 and a molecular weight of 291.15 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567543
Molecular FormulaC9H7F6NO3
Molecular Weight291.15 g/mol
Exact Mass291.03
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C9H7F6NO3/c1-16(5-9(13,14)15)6(17)7(18)19-4-2-3-8(10,11)12/h4-5H2,1H3
InChIKeyMXKYSSXJMKHWJM-UHFFFAOYSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 51.12
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(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567543) is 4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate is CN(CC(F)(F)F)C(=O)C(=O)OCC#CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is MXKYSSXJMKHWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO3/c1-16(5-9(13,14)15)6(17)7(18)19-4-2-3-8(10,11)12/h4-5H2,1H3.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 291.15 g/mol, XLogP of 1.12, 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(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).