[1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate

C16H19F12NO4 — CID 58855460

IUPAC[1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate
SMILESCC(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1
InChIInChI=1S/C16H19F12NO4/c1-9(30)33-10(6-29-2-4-31-5-3-29)7-32-8-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h10-11H,2-8H2,1H3
InChIKeyIWQMZFDJYNLRPL-UHFFFAOYSA-N
MW517.31 g/mol
LogP3.71
Rot. Bonds12

About [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate

[1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate (PubChem CID 58855460) has the molecular formula C16H19F12NO4 and a molecular weight of 517.31 g/mol. Its IUPAC name is [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate
PubChem CID58855460
Molecular FormulaC16H19F12NO4
Molecular Weight517.31 g/mol
Exact Mass517.11
IUPAC Name[1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate
SMILESCC(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1
InChIInChI=1S/C16H19F12NO4/c1-9(30)33-10(6-29-2-4-31-5-3-29)7-32-8-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h10-11H,2-8H2,1H3
InChIKeyIWQMZFDJYNLRPL-UHFFFAOYSA-N
XLogP3.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.31
LogP ≤ 53.71
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-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate?
The IUPAC name of [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate (CID 58855460) is [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate.
What is the SMILES notation for [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate?
The canonical SMILES for [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate is CC(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1.
What is the InChIKey of [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate?
The InChIKey is IWQMZFDJYNLRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F12NO4/c1-9(30)33-10(6-29-2-4-31-5-3-29)7-32-8-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h10-11H,2-8H2,1H3.
What are the key properties of [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate?
[1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate has a molecular weight of 517.31 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate is sourced from PubChem (CID 58855460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).