prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

C9H9F6NO3 — CID 139567603

IUPACprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H9F6NO3/c1-2-3-19-7(18)6(17)16(4-8(10,11)12)5-9(13,14)15/h2H,1,3-5H2
InChIKeyKKIFJPJPMUIQFS-UHFFFAOYSA-N
MW293.16 g/mol
LogP1.67
Rot. Bonds4

About prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567603) has the molecular formula C9H9F6NO3 and a molecular weight of 293.16 g/mol. Its IUPAC name is prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567603
Molecular FormulaC9H9F6NO3
Molecular Weight293.16 g/mol
Exact Mass293.05
IUPAC Nameprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H9F6NO3/c1-2-3-19-7(18)6(17)16(4-8(10,11)12)5-9(13,14)15/h2H,1,3-5H2
InChIKeyKKIFJPJPMUIQFS-UHFFFAOYSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 51.67
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567603) is prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is C=CCOC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is KKIFJPJPMUIQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6NO3/c1-2-3-19-7(18)6(17)16(4-8(10,11)12)5-9(13,14)15/h2H,1,3-5H2.
What are the key properties of prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 293.16 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).