2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate

C12H9F11N2O5 — CID 91721286

IUPAC2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESO=C(CCC(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H9F11N2O5/c13-9(14,12(21,22)23)3-30-6(27)4(24-7(28)10(15,16)17)1-2-5(26)25-8(29)11(18,19)20/h4H,1-3H2,(H,24,28)(H,25,26,29)
InChIKeyLSKPLPZJWRMRRG-UHFFFAOYSA-N
MW470.19 g/mol
LogP1.76
Rot. Bonds7

About 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate

2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 91721286) has the molecular formula C12H9F11N2O5 and a molecular weight of 470.19 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID91721286
Molecular FormulaC12H9F11N2O5
Molecular Weight470.19 g/mol
Exact Mass470.03
IUPAC Name2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESO=C(CCC(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H9F11N2O5/c13-9(14,12(21,22)23)3-30-6(27)4(24-7(28)10(15,16)17)1-2-5(26)25-8(29)11(18,19)20/h4H,1-3H2,(H,24,28)(H,25,26,29)
InChIKeyLSKPLPZJWRMRRG-UHFFFAOYSA-N
XLogP1.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.19
LogP ≤ 51.76
H-Bond Donors ≤ 52
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 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 91721286) is 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate is O=C(CCC(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is LSKPLPZJWRMRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F11N2O5/c13-9(14,12(21,22)23)3-30-6(27)4(24-7(28)10(15,16)17)1-2-5(26)25-8(29)11(18,19)20/h4H,1-3H2,(H,24,28)(H,25,26,29).
What are the key properties of 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 470.19 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 5-oxo-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 91721286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).