4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine

C16H20F13N2O4P — CID 3077213

IUPAC4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine
SMILESO=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2
InChIKeyMYWNYBRHKQPGRM-UHFFFAOYSA-N
MW582.29 g/mol
LogP4.90
Rot. Bonds10

About 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine

4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine (PubChem CID 3077213) has the molecular formula C16H20F13N2O4P and a molecular weight of 582.29 g/mol. Its IUPAC name is 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine.

Molecular Properties

Compound Name4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine
PubChem CID3077213
Molecular FormulaC16H20F13N2O4P
Molecular Weight582.29 g/mol
Exact Mass582.10
IUPAC Name4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine
SMILESO=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2
InChIKeyMYWNYBRHKQPGRM-UHFFFAOYSA-N
XLogP4.90
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine?
The IUPAC name of 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine (CID 3077213) is 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine.
What is the SMILES notation for 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine?
The canonical SMILES for 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine is O=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine?
The InChIKey is MYWNYBRHKQPGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2.
What are the key properties of 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine?
4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine has a molecular weight of 582.29 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[morpholin-4-yl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine is sourced from PubChem (CID 3077213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).