dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate

C11H16F3NO4 — CID 170230280

IUPACdipropyl 2-(2,2,2-trifluoroethylimino)propanedioate
SMILESCCCOC(=O)C(=NCC(F)(F)F)C(=O)OCCC
InChIInChI=1S/C11H16F3NO4/c1-3-5-18-9(16)8(10(17)19-6-4-2)15-7-11(12,13)14/h3-7H2,1-2H3
InChIKeyWKZDKGWZYXKDPU-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.90
Rot. Bonds7

About dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate

dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate (PubChem CID 170230280) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(2,2,2-trifluoroethylimino)propanedioate
PubChem CID170230280
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Namedipropyl 2-(2,2,2-trifluoroethylimino)propanedioate
SMILESCCCOC(=O)C(=NCC(F)(F)F)C(=O)OCCC
InChIInChI=1S/C11H16F3NO4/c1-3-5-18-9(16)8(10(17)19-6-4-2)15-7-11(12,13)14/h3-7H2,1-2H3
InChIKeyWKZDKGWZYXKDPU-UHFFFAOYSA-N
XLogP1.90
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate?
The IUPAC name of dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate (CID 170230280) is dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate.
What is the SMILES notation for dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate?
The canonical SMILES for dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate is CCCOC(=O)C(=NCC(F)(F)F)C(=O)OCCC.
What is the InChIKey of dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate?
The InChIKey is WKZDKGWZYXKDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-3-5-18-9(16)8(10(17)19-6-4-2)15-7-11(12,13)14/h3-7H2,1-2H3.
What are the key properties of dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate?
dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate has a molecular weight of 283.25 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate is sourced from PubChem (CID 170230280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).