5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

C15H10F6NO6- — CID 164747353

IUPAC5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESCC(=O)N(C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c1ccccc1
InChIInChI=1S/C15H11F6NO6/c1-8(23)22(9-5-3-2-4-6-9)10(24)7-28-12(27)14(18,19)15(20,21)13(16,17)11(25)26/h2-6H,7H2,1H3,(H,25,26)/p-1
InChIKeySNLRLMQPHMZSQO-UHFFFAOYSA-M
MW414.23 g/mol
LogP0.77
Rot. Bonds7

About 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (PubChem CID 164747353) has the molecular formula C15H10F6NO6- and a molecular weight of 414.23 g/mol. Its IUPAC name is 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.

Molecular Properties

Compound Name5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
PubChem CID164747353
Molecular FormulaC15H10F6NO6-
Molecular Weight414.23 g/mol
Exact Mass414.04
IUPAC Name5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESCC(=O)N(C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c1ccccc1
InChIInChI=1S/C15H11F6NO6/c1-8(23)22(9-5-3-2-4-6-9)10(24)7-28-12(27)14(18,19)15(20,21)13(16,17)11(25)26/h2-6H,7H2,1H3,(H,25,26)/p-1
InChIKeySNLRLMQPHMZSQO-UHFFFAOYSA-M
XLogP0.77
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The IUPAC name of 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (CID 164747353) is 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.
What is the SMILES notation for 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The canonical SMILES for 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is CC(=O)N(C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c1ccccc1.
What is the InChIKey of 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The InChIKey is SNLRLMQPHMZSQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11F6NO6/c1-8(23)22(9-5-3-2-4-6-9)10(24)7-28-12(27)14(18,19)15(20,21)13(16,17)11(25)26/h2-6H,7H2,1H3,(H,25,26)/p-1.
What are the key properties of 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate has a molecular weight of 414.23 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is sourced from PubChem (CID 164747353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).