benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide

C27H25BrFOP — CID 162029575

IUPACbenzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
SMILES[18F]CCOc1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C27H25FOP.BrH/c28-20-21-29-24-16-18-27(19-17-24)30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)22-23-10-4-1-5-11-23;/h1-19H,20-22H2;1H/q+1;/p-1/i28-1;
InChIKeyYVVMGYINWMENDO-YVAMAKEUSA-M
MW494.37 g/mol
LogP2.53
Rot. Bonds8

About benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide

benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide (PubChem CID 162029575) has the molecular formula C27H25BrFOP and a molecular weight of 494.37 g/mol. Its IUPAC name is benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide.

Molecular Properties

Compound Namebenzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
PubChem CID162029575
Molecular FormulaC27H25BrFOP
Molecular Weight494.37 g/mol
Exact Mass493.08
IUPAC Namebenzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
SMILES[18F]CCOc1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C27H25FOP.BrH/c28-20-21-29-24-16-18-27(19-17-24)30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)22-23-10-4-1-5-11-23;/h1-19H,20-22H2;1H/q+1;/p-1/i28-1;
InChIKeyYVVMGYINWMENDO-YVAMAKEUSA-M
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide
CID 161261294
[4-(2-fluoroethoxy)phenyl]-diphenyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phosphanium
CID 134222875
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
[4-(2-fluoroethoxy)phenyl]-methyl-diphenylphosphanium;hydroiodide
CID 159530112
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium bromide
CID 22407658
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium
CID 10673816
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide?
The IUPAC name of benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide (CID 162029575) is benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide.
What is the SMILES notation for benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide?
The canonical SMILES for benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide is [18F]CCOc1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide?
The InChIKey is YVVMGYINWMENDO-YVAMAKEUSA-M. The full InChI is InChI=1S/C27H25FOP.BrH/c28-20-21-29-24-16-18-27(19-17-24)30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)22-23-10-4-1-5-11-23;/h1-19H,20-22H2;1H/q+1;/p-1/i28-1;.
What are the key properties of benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide?
benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide has a molecular weight of 494.37 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide is sourced from PubChem (CID 162029575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).