12-fluorononadecyl dimorpholin-4-yl phosphate

C27H54FN2O6P — CID 67568998

IUPAC12-fluorononadecyl dimorpholin-4-yl phosphate
SMILESCCCCCCCC(F)CCCCCCCCCCCOP(=O)(ON1CCOCC1)ON1CCOCC1
InChIInChI=1S/C27H54FN2O6P/c1-2-3-4-10-13-16-27(28)17-14-11-8-6-5-7-9-12-15-22-34-37(31,35-29-18-23-32-24-19-29)36-30-20-25-33-26-21-30/h27H,2-26H2,1H3
InChIKeyKOBYALHMAFPVIS-UHFFFAOYSA-N
MW552.71 g/mol
LogP7.24
Rot. Bonds23

About 12-fluorononadecyl dimorpholin-4-yl phosphate

12-fluorononadecyl dimorpholin-4-yl phosphate (PubChem CID 67568998) has the molecular formula C27H54FN2O6P and a molecular weight of 552.71 g/mol. Its IUPAC name is 12-fluorononadecyl dimorpholin-4-yl phosphate.

Molecular Properties

Compound Name12-fluorononadecyl dimorpholin-4-yl phosphate
PubChem CID67568998
Molecular FormulaC27H54FN2O6P
Molecular Weight552.71 g/mol
Exact Mass552.37
IUPAC Name12-fluorononadecyl dimorpholin-4-yl phosphate
SMILESCCCCCCCC(F)CCCCCCCCCCCOP(=O)(ON1CCOCC1)ON1CCOCC1
InChIInChI=1S/C27H54FN2O6P/c1-2-3-4-10-13-16-27(28)17-14-11-8-6-5-7-9-12-15-22-34-37(31,35-29-18-23-32-24-19-29)36-30-20-25-33-26-21-30/h27H,2-26H2,1H3
InChIKeyKOBYALHMAFPVIS-UHFFFAOYSA-N
XLogP7.24
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
9-fluoro-1-(9-fluoropentacosoxy)pentacosane
CID 175553006
dibutyl decyl phosphate
CID 19784867
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
diheptyl propyl phosphate
CID 22497721
butyl dihexyl phosphate
CID 22497695
(4R)-4-fluorodecane
CID 88903478
4-fluorononane
CID 15062450
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192

Frequently Asked Questions

What is the IUPAC name of 12-fluorononadecyl dimorpholin-4-yl phosphate?
The IUPAC name of 12-fluorononadecyl dimorpholin-4-yl phosphate (CID 67568998) is 12-fluorononadecyl dimorpholin-4-yl phosphate.
What is the SMILES notation for 12-fluorononadecyl dimorpholin-4-yl phosphate?
The canonical SMILES for 12-fluorononadecyl dimorpholin-4-yl phosphate is CCCCCCCC(F)CCCCCCCCCCCOP(=O)(ON1CCOCC1)ON1CCOCC1.
What is the InChIKey of 12-fluorononadecyl dimorpholin-4-yl phosphate?
The InChIKey is KOBYALHMAFPVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54FN2O6P/c1-2-3-4-10-13-16-27(28)17-14-11-8-6-5-7-9-12-15-22-34-37(31,35-29-18-23-32-24-19-29)36-30-20-25-33-26-21-30/h27H,2-26H2,1H3.
What are the key properties of 12-fluorononadecyl dimorpholin-4-yl phosphate?
12-fluorononadecyl dimorpholin-4-yl phosphate has a molecular weight of 552.71 g/mol, XLogP of 7.24, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluorononadecyl dimorpholin-4-yl phosphate is sourced from PubChem (CID 67568998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).