[2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate

C9H8F6O5 — CID 18348210

IUPAC[2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate
SMILESCCCC(=O)C(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C9H8F6O5/c1-2-3-4(16)5(19-6(17)8(10,11)12)20-7(18)9(13,14)15/h5H,2-3H2,1H3
InChIKeyNGUIZBYMPFBLMZ-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.89
Rot. Bonds5

About [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate

[2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate (PubChem CID 18348210) has the molecular formula C9H8F6O5 and a molecular weight of 310.15 g/mol. Its IUPAC name is [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate
PubChem CID18348210
Molecular FormulaC9H8F6O5
Molecular Weight310.15 g/mol
Exact Mass310.03
IUPAC Name[2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate
SMILESCCCC(=O)C(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C9H8F6O5/c1-2-3-4(16)5(19-6(17)8(10,11)12)20-7(18)9(13,14)15/h5H,2-3H2,1H3
InChIKeyNGUIZBYMPFBLMZ-UHFFFAOYSA-N
XLogP1.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate (CID 18348210) is [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate is CCCC(=O)C(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
The InChIKey is NGUIZBYMPFBLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O5/c1-2-3-4(16)5(19-6(17)8(10,11)12)20-7(18)9(13,14)15/h5H,2-3H2,1H3.
What are the key properties of [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
[2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate has a molecular weight of 310.15 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 [2-oxo-1-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 18348210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).