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

C15H22F7NO4 — CID 58855392

IUPAC[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C15H22F7NO4/c1-11(24)27-12(9-26-7-4-23-2-5-25-6-3-23)8-13(16,17)14(18,19)10-15(20,21)22/h12H,2-10H2,1H3
InChIKeySLGJLACPUDMFSM-UHFFFAOYSA-N
MW413.33 g/mol
LogP2.88
Rot. Bonds10

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

[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate (PubChem CID 58855392) has the molecular formula C15H22F7NO4 and a molecular weight of 413.33 g/mol. Its IUPAC name is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate.

Molecular Properties

Compound Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
PubChem CID58855392
Molecular FormulaC15H22F7NO4
Molecular Weight413.33 g/mol
Exact Mass413.14
IUPAC Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C15H22F7NO4/c1-11(24)27-12(9-26-7-4-23-2-5-25-6-3-23)8-13(16,17)14(18,19)10-15(20,21)22/h12H,2-10H2,1H3
InChIKeySLGJLACPUDMFSM-UHFFFAOYSA-N
XLogP2.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.88
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 [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
The IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate (CID 58855392) is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate.
What is the SMILES notation for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
The canonical SMILES for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate is CC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
The InChIKey is SLGJLACPUDMFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F7NO4/c1-11(24)27-12(9-26-7-4-23-2-5-25-6-3-23)8-13(16,17)14(18,19)10-15(20,21)22/h12H,2-10H2,1H3.
What are the key properties of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate has a molecular weight of 413.33 g/mol, XLogP of 2.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate is sourced from PubChem (CID 58855392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).