[4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate

C16H20F11NO4 — CID 58855418

IUPAC[4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F11NO4/c1-10(29)32-11(9-31-7-4-28-2-5-30-6-3-28)8-12(17,18)14(20,21)13(19,15(22,23)24)16(25,26)27/h11H,2-9H2,1H3
InChIKeyXSQUMGVKAGDLCE-UHFFFAOYSA-N
MW499.32 g/mol
LogP3.76
Rot. Bonds10

About [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate

[4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate (PubChem CID 58855418) has the molecular formula C16H20F11NO4 and a molecular weight of 499.32 g/mol. Its IUPAC name is [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate.

Molecular Properties

Compound Name[4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate
PubChem CID58855418
Molecular FormulaC16H20F11NO4
Molecular Weight499.32 g/mol
Exact Mass499.12
IUPAC Name[4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F11NO4/c1-10(29)32-11(9-31-7-4-28-2-5-30-6-3-28)8-12(17,18)14(20,21)13(19,15(22,23)24)16(25,26)27/h11H,2-9H2,1H3
InChIKeyXSQUMGVKAGDLCE-UHFFFAOYSA-N
XLogP3.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate?
The IUPAC name of [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate (CID 58855418) is [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate.
What is the SMILES notation for [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate?
The canonical SMILES for [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate is CC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate?
The InChIKey is XSQUMGVKAGDLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F11NO4/c1-10(29)32-11(9-31-7-4-28-2-5-30-6-3-28)8-12(17,18)14(20,21)13(19,15(22,23)24)16(25,26)27/h11H,2-9H2,1H3.
What are the key properties of [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate?
[4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate has a molecular weight of 499.32 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,7,7,7-octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate is sourced from PubChem (CID 58855418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).