[4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate

C17H22F11NO4 — CID 58855516

IUPAC[4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H22F11NO4/c1-11(30)33-12(9-32-7-4-29-2-5-31-6-3-29)8-13(18,19)14(20,21)10-15(22,23)16(24,25)17(26,27)28/h12H,2-10H2,1H3
InChIKeyOLWHWRMAMHUSSS-UHFFFAOYSA-N
MW513.34 g/mol
LogP4.15
Rot. Bonds12

About [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate

[4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate (PubChem CID 58855516) has the molecular formula C17H22F11NO4 and a molecular weight of 513.34 g/mol. Its IUPAC name is [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate.

Molecular Properties

Compound Name[4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate
PubChem CID58855516
Molecular FormulaC17H22F11NO4
Molecular Weight513.34 g/mol
Exact Mass513.14
IUPAC Name[4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H22F11NO4/c1-11(30)33-12(9-32-7-4-29-2-5-31-6-3-29)8-13(18,19)14(20,21)10-15(22,23)16(24,25)17(26,27)28/h12H,2-10H2,1H3
InChIKeyOLWHWRMAMHUSSS-UHFFFAOYSA-N
XLogP4.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.15
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'}

Analyze [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
CID 11112922
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
CID 58855392
2-Morpholino-1-{(2,2,3,3,4,4,5,5-octafluoropentyloxy)-methyl}ethyl acetate
CID 58855397
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 58855401
(4,4,6,6,7,7,8,8,9,9,9-Undecafluoro-1-morpholin-4-ylnonan-2-yl) acetate
CID 58855412
[4,4,5,5,6,7,7,7-Octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate
CID 58855418
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate
CID 58855421
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate
CID 58855444
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate
CID 58855445
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate
CID 58855450
[1-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate
CID 58855460
[1-Morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate
CID 58855462

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate?
The IUPAC name of [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate (CID 58855516) is [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate.
What is the SMILES notation for [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate?
The canonical SMILES for [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate is CC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate?
The InChIKey is OLWHWRMAMHUSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F11NO4/c1-11(30)33-12(9-32-7-4-29-2-5-31-6-3-29)8-13(18,19)14(20,21)10-15(22,23)16(24,25)17(26,27)28/h12H,2-10H2,1H3.
What are the key properties of [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate?
[4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate has a molecular weight of 513.34 g/mol, XLogP of 4.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,7,7,8,8,9,9,9-undecafluoro-1-(2-morpholin-4-ylethoxy)nonan-2-yl] acetate is sourced from PubChem (CID 58855516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).