bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

C13H10F13NO5 — CID 91721287

IUPACbis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESO=C(CCC(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F13NO5/c14-9(15,12(21,22)23)3-31-6(28)2-1-5(27-8(30)11(18,19)20)7(29)32-4-10(16,17)13(24,25)26/h5H,1-4H2,(H,27,30)
InChIKeyRAALFVHWLBEPBO-UHFFFAOYSA-N
MW507.20 g/mol
LogP3.30
Rot. Bonds9

About bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 91721287) has the molecular formula C13H10F13NO5 and a molecular weight of 507.20 g/mol. Its IUPAC name is bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namebis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID91721287
Molecular FormulaC13H10F13NO5
Molecular Weight507.20 g/mol
Exact Mass507.04
IUPAC Namebis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESO=C(CCC(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F13NO5/c14-9(15,12(21,22)23)3-31-6(28)2-1-5(27-8(30)11(18,19)20)7(29)32-4-10(16,17)13(24,25)26/h5H,1-4H2,(H,27,30)
InChIKeyRAALFVHWLBEPBO-UHFFFAOYSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 91721287) is bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is O=C(CCC(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is RAALFVHWLBEPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F13NO5/c14-9(15,12(21,22)23)3-31-6(28)2-1-5(27-8(30)11(18,19)20)7(29)32-4-10(16,17)13(24,25)26/h5H,1-4H2,(H,27,30).
What are the key properties of bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 507.20 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,3-pentafluoropropyl) 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 91721287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).