4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine

C21H26F17N2O4P — CID 10818657

IUPAC4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILESO=P(OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H26F17N2O4P/c22-14(23,4-2-1-3-9-44-45(41,39-5-10-42-11-6-39)40-7-12-43-13-8-40)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-13H2
InChIKeyWXUZPIXZRQXBBV-UHFFFAOYSA-N
MW724.39 g/mol
LogP7.35
Rot. Bonds15

About 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine

4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine (PubChem CID 10818657) has the molecular formula C21H26F17N2O4P and a molecular weight of 724.39 g/mol. Its IUPAC name is 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine.

Molecular Properties

Compound Name4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine
PubChem CID10818657
Molecular FormulaC21H26F17N2O4P
Molecular Weight724.39 g/mol
Exact Mass724.14
IUPAC Name4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILESO=P(OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H26F17N2O4P/c22-14(23,4-2-1-3-9-44-45(41,39-5-10-42-11-6-39)40-7-12-43-13-8-40)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-13H2
InChIKeyWXUZPIXZRQXBBV-UHFFFAOYSA-N
XLogP7.35
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.39
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
The IUPAC name of 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine (CID 10818657) is 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine.
What is the SMILES notation for 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
The canonical SMILES for 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine is O=P(OCCCCCC(F)(F)C(F)(F)C(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-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
The InChIKey is WXUZPIXZRQXBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F17N2O4P/c22-14(23,4-2-1-3-9-44-45(41,39-5-10-42-11-6-39)40-7-12-43-13-8-40)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-13H2.
What are the key properties of 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine has a molecular weight of 724.39 g/mol, XLogP of 7.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine is sourced from PubChem (CID 10818657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).