4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine

C21H22F21N2O4P — CID 10605337

IUPAC4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILESO=P(OCCCC(F)(F)C(F)(F)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)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H22F21N2O4P/c22-12(23,2-1-7-48-49(45,43-3-8-46-9-4-43)44-5-10-47-11-6-44)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h1-11H2
InChIKeyZDRWTFQHDXNOEF-UHFFFAOYSA-N
MW796.35 g/mol
LogP7.84
Rot. Bonds15

About 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine

4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine (PubChem CID 10605337) has the molecular formula C21H22F21N2O4P and a molecular weight of 796.35 g/mol. Its IUPAC name is 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine.

Molecular Properties

Compound Name4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine
PubChem CID10605337
Molecular FormulaC21H22F21N2O4P
Molecular Weight796.35 g/mol
Exact Mass796.10
IUPAC Name4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILESO=P(OCCCC(F)(F)C(F)(F)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)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H22F21N2O4P/c22-12(23,2-1-7-48-49(45,43-3-8-46-9-4-43)44-5-10-47-11-6-44)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h1-11H2
InChIKeyZDRWTFQHDXNOEF-UHFFFAOYSA-N
XLogP7.84
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.35
LogP ≤ 57.84
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-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
The IUPAC name of 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine (CID 10605337) is 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine.
What is the SMILES notation for 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
The canonical SMILES for 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine is O=P(OCCCC(F)(F)C(F)(F)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)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
The InChIKey is ZDRWTFQHDXNOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F21N2O4P/c22-12(23,2-1-7-48-49(45,43-3-8-46-9-4-43)44-5-10-47-11-6-44)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h1-11H2.
What are the key properties of 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine?
4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine has a molecular weight of 796.35 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy(morpholin-4-yl)phosphoryl]morpholine is sourced from PubChem (CID 10605337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).