[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate

C16H23F8NO4 — CID 58855462

IUPAC[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate
SMILESCCCC(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1
InChIInChI=1S/C16H23F8NO4/c1-2-3-12(26)29-11(8-25-4-6-27-7-5-25)9-28-10-14(19,20)16(23,24)15(21,22)13(17)18/h11,13H,2-10H2,1H3
InChIKeyJXYGHWBDWRDRTL-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.22
Rot. Bonds12

About [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate

[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate (PubChem CID 58855462) has the molecular formula C16H23F8NO4 and a molecular weight of 445.35 g/mol. Its IUPAC name is [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate.

Molecular Properties

Compound Name[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate
PubChem CID58855462
Molecular FormulaC16H23F8NO4
Molecular Weight445.35 g/mol
Exact Mass445.15
IUPAC Name[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate
SMILESCCCC(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1
InChIInChI=1S/C16H23F8NO4/c1-2-3-12(26)29-11(8-25-4-6-27-7-5-25)9-28-10-14(19,20)16(23,24)15(21,22)13(17)18/h11,13H,2-10H2,1H3
InChIKeyJXYGHWBDWRDRTL-UHFFFAOYSA-N
XLogP3.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate?
The IUPAC name of [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate (CID 58855462) is [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate.
What is the SMILES notation for [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate?
The canonical SMILES for [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate is CCCC(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1.
What is the InChIKey of [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate?
The InChIKey is JXYGHWBDWRDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F8NO4/c1-2-3-12(26)29-11(8-25-4-6-27-7-5-25)9-28-10-14(19,20)16(23,24)15(21,22)13(17)18/h11,13H,2-10H2,1H3.
What are the key properties of [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate?
[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate has a molecular weight of 445.35 g/mol, XLogP of 3.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate is sourced from PubChem (CID 58855462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).