4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium

C20H16F26NO+ — CID 138979986

IUPAC4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C20H16F26NO/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-47(5-7-48-8-6-47)4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-8H2/q+1
InChIKeyYGRSLKCBFPNDIP-UHFFFAOYSA-N
MW780.30 g/mol
LogP9.09
Rot. Bonds14

About 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium

4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium (PubChem CID 138979986) has the molecular formula C20H16F26NO+ and a molecular weight of 780.30 g/mol. Its IUPAC name is 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium.

Molecular Properties

Compound Name4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium
PubChem CID138979986
Molecular FormulaC20H16F26NO+
Molecular Weight780.30 g/mol
Exact Mass780.08
IUPAC Name4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C20H16F26NO/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-47(5-7-48-8-6-47)4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-8H2/q+1
InChIKeyYGRSLKCBFPNDIP-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.30
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium?
The IUPAC name of 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium (CID 138979986) is 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium.
What is the SMILES notation for 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium?
The canonical SMILES for 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1.
What is the InChIKey of 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium?
The InChIKey is YGRSLKCBFPNDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F26NO/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-47(5-7-48-8-6-47)4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-8H2/q+1.
What are the key properties of 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium?
4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium has a molecular weight of 780.30 g/mol, XLogP of 9.09, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium is sourced from PubChem (CID 138979986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).