6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate

C21H26F17N2O6P — CID 23211908

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate
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)(ON1CCOCC1)ON1CCOCC1
InChIInChI=1S/C21H26F17N2O6P/c22-14(23,15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38)4-2-1-3-9-44-47(41,45-39-5-10-42-11-6-39)46-40-7-12-43-13-8-40/h1-13H2
InChIKeyOBRGKIQZVGATGU-UHFFFAOYSA-N
MW756.39 g/mol
LogP7.21
Rot. Bonds17

About 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate

6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate (PubChem CID 23211908) has the molecular formula C21H26F17N2O6P and a molecular weight of 756.39 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate
PubChem CID23211908
Molecular FormulaC21H26F17N2O6P
Molecular Weight756.39 g/mol
Exact Mass756.13
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate
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)(ON1CCOCC1)ON1CCOCC1
InChIInChI=1S/C21H26F17N2O6P/c22-14(23,15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38)4-2-1-3-9-44-47(41,45-39-5-10-42-11-6-39)46-40-7-12-43-13-8-40/h1-13H2
InChIKeyOBRGKIQZVGATGU-UHFFFAOYSA-N
XLogP7.21
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.39
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate (CID 23211908) is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate 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)(ON1CCOCC1)ON1CCOCC1.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate?
The InChIKey is OBRGKIQZVGATGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F17N2O6P/c22-14(23,15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38)4-2-1-3-9-44-47(41,45-39-5-10-42-11-6-39)46-40-7-12-43-13-8-40/h1-13H2.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate?
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate has a molecular weight of 756.39 g/mol, XLogP of 7.21, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl dimorpholin-4-yl phosphate is sourced from PubChem (CID 23211908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).