1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate

C15H16F13NO3 — CID 58855451

IUPAC1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate
SMILESCC(CN1CCOCC1)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C15H16F13NO3/c1-8(6-29-2-4-31-5-3-29)32-9(30)12(20,21)14(24,25)13(22,23)10(16,17)7-11(18,19)15(26,27)28/h8H,2-7H2,1H3
InChIKeyGQNIQXLWXZRYIM-UHFFFAOYSA-N
MW505.27 g/mol
LogP4.38
Rot. Bonds9

About 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate

1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate (PubChem CID 58855451) has the molecular formula C15H16F13NO3 and a molecular weight of 505.27 g/mol. Its IUPAC name is 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate.

Molecular Properties

Compound Name1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate
PubChem CID58855451
Molecular FormulaC15H16F13NO3
Molecular Weight505.27 g/mol
Exact Mass505.09
IUPAC Name1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate
SMILESCC(CN1CCOCC1)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C15H16F13NO3/c1-8(6-29-2-4-31-5-3-29)32-9(30)12(20,21)14(24,25)13(22,23)10(16,17)7-11(18,19)15(26,27)28/h8H,2-7H2,1H3
InChIKeyGQNIQXLWXZRYIM-UHFFFAOYSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.27
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate?
The IUPAC name of 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate (CID 58855451) is 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate.
What is the SMILES notation for 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate?
The canonical SMILES for 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate is CC(CN1CCOCC1)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate?
The InChIKey is GQNIQXLWXZRYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F13NO3/c1-8(6-29-2-4-31-5-3-29)32-9(30)12(20,21)14(24,25)13(22,23)10(16,17)7-11(18,19)15(26,27)28/h8H,2-7H2,1H3.
What are the key properties of 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate?
1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate has a molecular weight of 505.27 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate is sourced from PubChem (CID 58855451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).