[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate

C19H33FNO4P — CID 54767032

IUPAC[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC(N)(C[18F])COP(=O)(O)O)cc1
InChIInChI=1S/C19H33FNO4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(21,15-20)16-25-26(22,23)24/h9-12H,2-8,13-16,21H2,1H3,(H2,22,23,24)/i20-1
InChIKeySZIPFUMBYAUCBV-LRFGSCOBSA-N
MW388.45 g/mol
LogP4.30
Rot. Bonds14

About [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate

[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate (PubChem CID 54767032) has the molecular formula C19H33FNO4P and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
PubChem CID54767032
Molecular FormulaC19H33FNO4P
Molecular Weight388.45 g/mol
Exact Mass388.22
IUPAC Name[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC(N)(C[18F])COP(=O)(O)O)cc1
InChIInChI=1S/C19H33FNO4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(21,15-20)16-25-26(22,23)24/h9-12H,2-8,13-16,21H2,1H3,(H2,22,23,24)/i20-1
InChIKeySZIPFUMBYAUCBV-LRFGSCOBSA-N
XLogP4.30
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
CID 23249406
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
[(2R)-2-amino-1-hydroxy-5-(4-octylphenyl)pentan-2-yl]phosphonic acid
CID 101386529
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
2-hydroxyethyl dihydrogen phosphate;4-octylphenol
CID 170173418
[(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
CID 71602841

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate (CID 54767032) is [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate is CCCCCCCCc1ccc(CCC(N)(C[18F])COP(=O)(O)O)cc1.
What is the InChIKey of [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate?
The InChIKey is SZIPFUMBYAUCBV-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H33FNO4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(21,15-20)16-25-26(22,23)24/h9-12H,2-8,13-16,21H2,1H3,(H2,22,23,24)/i20-1.
What are the key properties of [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate?
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate has a molecular weight of 388.45 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 54767032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).