2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate

C13H17F4NO3 — CID 4294233

IUPAC2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
SMILESC=CCN(CC=C)C(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H17F4NO3/c1-3-7-18(8-4-2)10(19)5-6-11(20)21-9-13(16,17)12(14)15/h3-4,12H,1-2,5-9H2
InChIKeyCXROSGXUIFKURX-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.41
Rot. Bonds10

About 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate

2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate (PubChem CID 4294233) has the molecular formula C13H17F4NO3 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
PubChem CID4294233
Molecular FormulaC13H17F4NO3
Molecular Weight311.27 g/mol
Exact Mass311.11
IUPAC Name2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
SMILESC=CCN(CC=C)C(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H17F4NO3/c1-3-7-18(8-4-2)10(19)5-6-11(20)21-9-13(16,17)12(14)15/h3-4,12H,1-2,5-9H2
InChIKeyCXROSGXUIFKURX-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate (CID 4294233) is 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate is C=CCN(CC=C)C(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
The InChIKey is CXROSGXUIFKURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO3/c1-3-7-18(8-4-2)10(19)5-6-11(20)21-9-13(16,17)12(14)15/h3-4,12H,1-2,5-9H2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate has a molecular weight of 311.27 g/mol, XLogP of 2.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate is sourced from PubChem (CID 4294233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).