4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine

C27H38F17N2O4P — CID 54554615

IUPAC4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine
SMILESCCCCCCCCCC(COP(=O)(N1CCOCC1)N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H38F17N2O4P/c1-2-3-4-5-6-7-8-9-19(18-50-51(47,45-10-14-48-15-11-45)46-12-16-49-17-13-46)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h19H,2-18H2,1H3
InChIKeyZMHJPIWMOLKAHC-UHFFFAOYSA-N
MW808.55 g/mol
LogP9.54
Rot. Bonds20

About 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine

4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine (PubChem CID 54554615) has the molecular formula C27H38F17N2O4P and a molecular weight of 808.55 g/mol. Its IUPAC name is 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine.

Molecular Properties

Compound Name4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine
PubChem CID54554615
Molecular FormulaC27H38F17N2O4P
Molecular Weight808.55 g/mol
Exact Mass808.23
IUPAC Name4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine
SMILESCCCCCCCCCC(COP(=O)(N1CCOCC1)N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H38F17N2O4P/c1-2-3-4-5-6-7-8-9-19(18-50-51(47,45-10-14-48-15-11-45)46-12-16-49-17-13-46)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h19H,2-18H2,1H3
InChIKeyZMHJPIWMOLKAHC-UHFFFAOYSA-N
XLogP9.54
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.55
LogP ≤ 59.54
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-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine?
The IUPAC name of 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine (CID 54554615) is 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine.
What is the SMILES notation for 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine?
The canonical SMILES for 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine is CCCCCCCCCC(COP(=O)(N1CCOCC1)N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine?
The InChIKey is ZMHJPIWMOLKAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F17N2O4P/c1-2-3-4-5-6-7-8-9-19(18-50-51(47,45-10-14-48-15-11-45)46-12-16-49-17-13-46)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h19H,2-18H2,1H3.
What are the key properties of 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine?
4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine has a molecular weight of 808.55 g/mol, XLogP of 9.54, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)undecoxy-morpholin-4-ylphosphoryl]morpholine is sourced from PubChem (CID 54554615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).