[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate

C7H17FNO5P — CID 88937208

IUPAC[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)CCCCNF
InChIInChI=1S/C7H17FNO5P/c8-9-4-2-1-3-7(5-10)6-14-15(11,12)13/h7,9-10H,1-6H2,(H2,11,12,13)
InChIKeyXQMXSDHLWFVHRL-UHFFFAOYSA-N
MW245.19 g/mol
LogP0.35
Rot. Bonds9

About [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate

[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate (PubChem CID 88937208) has the molecular formula C7H17FNO5P and a molecular weight of 245.19 g/mol. Its IUPAC name is [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate
PubChem CID88937208
Molecular FormulaC7H17FNO5P
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)CCCCNF
InChIInChI=1S/C7H17FNO5P/c8-9-4-2-1-3-7(5-10)6-14-15(11,12)13/h7,9-10H,1-6H2,(H2,11,12,13)
InChIKeyXQMXSDHLWFVHRL-UHFFFAOYSA-N
XLogP0.35
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
CID 156674337
2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
CID 140826305
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
CID 140826315
tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
CID 140808423
CID 87184341
CID 87184341
CID 131883274
CID 131883274
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate
CID 168888387
[6-acetamido-2-(hydroxymethyl)hexyl] hypofluorite;ethane
CID 153371017
[2-[(fluoroamino)methyl]-3-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane
CID 159543312
[6-acetamido-2-(hydroxymethyl)hexyl] hypofluorite;propane
CID 168888423
2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
CID 158286164

Frequently Asked Questions

What is the IUPAC name of [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate?
The IUPAC name of [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate (CID 88937208) is [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate.
What is the SMILES notation for [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate?
The canonical SMILES for [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate is O=P(O)(O)OCC(CO)CCCCNF.
What is the InChIKey of [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate?
The InChIKey is XQMXSDHLWFVHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17FNO5P/c8-9-4-2-1-3-7(5-10)6-14-15(11,12)13/h7,9-10H,1-6H2,(H2,11,12,13).
What are the key properties of [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate?
[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate has a molecular weight of 245.19 g/mol, XLogP of 0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate is sourced from PubChem (CID 88937208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).