dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate

C11H16F3NO4 — CID 135382240

IUPACdipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate
SMILESCC(C)OC(=O)C(=NCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C11H16F3NO4/c1-6(2)18-9(16)8(10(17)19-7(3)4)15-5-11(12,13)14/h6-7H,5H2,1-4H3
InChIKeyBPRTWOCEIIFOSZ-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.89
Rot. Bonds5

About dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate

dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate (PubChem CID 135382240) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate
PubChem CID135382240
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Namedipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate
SMILESCC(C)OC(=O)C(=NCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C11H16F3NO4/c1-6(2)18-9(16)8(10(17)19-7(3)4)15-5-11(12,13)14/h6-7H,5H2,1-4H3
InChIKeyBPRTWOCEIIFOSZ-UHFFFAOYSA-N
XLogP1.89
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.89
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 dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate?
The IUPAC name of dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate (CID 135382240) is dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate is CC(C)OC(=O)C(=NCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate?
The InChIKey is BPRTWOCEIIFOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-6(2)18-9(16)8(10(17)19-7(3)4)15-5-11(12,13)14/h6-7H,5H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate?
dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate has a molecular weight of 283.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate is sourced from PubChem (CID 135382240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).