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

C17H26F7NO4 — CID 58855421

IUPAC[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate
SMILESCCCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C17H26F7NO4/c1-2-3-14(26)29-13(11-28-9-6-25-4-7-27-8-5-25)10-15(18,19)16(20,21)12-17(22,23)24/h13H,2-12H2,1H3
InChIKeyODVDHIHUJZZMKE-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.66
Rot. Bonds12

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

[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate (PubChem CID 58855421) has the molecular formula C17H26F7NO4 and a molecular weight of 441.38 g/mol. Its IUPAC name is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate.

Molecular Properties

Compound Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate
PubChem CID58855421
Molecular FormulaC17H26F7NO4
Molecular Weight441.38 g/mol
Exact Mass441.18
IUPAC Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate
SMILESCCCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C17H26F7NO4/c1-2-3-14(26)29-13(11-28-9-6-25-4-7-27-8-5-25)10-15(18,19)16(20,21)12-17(22,23)24/h13H,2-12H2,1H3
InChIKeyODVDHIHUJZZMKE-UHFFFAOYSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.66
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] butanoate?
The IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate (CID 58855421) is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate.
What is the SMILES notation for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate?
The canonical SMILES for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is ODVDHIHUJZZMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F7NO4/c1-2-3-14(26)29-13(11-28-9-6-25-4-7-27-8-5-25)10-15(18,19)16(20,21)12-17(22,23)24/h13H,2-12H2,1H3.
What are the key properties of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate?
[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate has a molecular weight of 441.38 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate is sourced from PubChem (CID 58855421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).