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

C12H12F3NO3 — CID 139567680

IUPAC4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(CC=C)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-3-7-16(8-4-2)10(17)11(18)19-9-5-6-12(13,14)15/h3-4H,1-2,7-9H2
InChIKeySKBRHGJVQCHNDS-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.30
Rot. Bonds5

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

4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567680) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567680
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(CC=C)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-3-7-16(8-4-2)10(17)11(18)19-9-5-6-12(13,14)15/h3-4H,1-2,7-9H2
InChIKeySKBRHGJVQCHNDS-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.30
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 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate (CID 139567680) is 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate is C=CCN(CC=C)C(=O)C(=O)OCC#CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is SKBRHGJVQCHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-3-7-16(8-4-2)10(17)11(18)19-9-5-6-12(13,14)15/h3-4H,1-2,7-9H2.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 275.23 g/mol, XLogP of 1.30, 5 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-[bis(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).