[2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide

C34H39BrFOP — CID 19870914

IUPAC[2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide
SMILESCCCCCCCC(F)COc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C34H39FOP.BrH/c1-2-3-4-5-9-19-30(35)27-36-34-26-17-16-18-29(34)28-37(31-20-10-6-11-21-31,32-22-12-7-13-23-32)33-24-14-8-15-25-33;/h6-8,10-18,20-26,30H,2-5,9,19,27-28H2,1H3;1H/q+1;/p-1
InChIKeyVXJYZFGWPFLBMA-UHFFFAOYSA-M
MW593.56 g/mol
LogP5.26
Rot. Bonds14

About [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide

[2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide (PubChem CID 19870914) has the molecular formula C34H39BrFOP and a molecular weight of 593.56 g/mol. Its IUPAC name is [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide
PubChem CID19870914
Molecular FormulaC34H39BrFOP
Molecular Weight593.56 g/mol
Exact Mass592.19
IUPAC Name[2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide
SMILESCCCCCCCC(F)COc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C34H39FOP.BrH/c1-2-3-4-5-9-19-30(35)27-36-34-26-17-16-18-29(34)28-37(31-20-10-6-11-21-31,32-22-12-7-13-23-32)33-24-14-8-15-25-33;/h6-8,10-18,20-26,30H,2-5,9,19,27-28H2,1H3;1H/q+1;/p-1
InChIKeyVXJYZFGWPFLBMA-UHFFFAOYSA-M
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-difluoro-3-(2-fluorooctoxy)benzene
CID 57225933
(2-octylphenyl)methyl-triphenylphosphanium
CID 90019944
3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid
CID 54293761
1-(2-hexyldecoxy)-2-propylbenzene
CID 70821516
[2-(methoxymethoxy)phenyl]methyl-triphenylphosphanium chloride
CID 19423996
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
hexyl(triphenyl)phosphanium
CID 2724570
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide
CID 87949828
triphenyl-[(2-phenylmethoxyphenyl)methyl]phosphanium chloride
CID 19423967
dodecyl(triphenyl)phosphanium iodide
CID 22245251
triphenyl(undecyl)phosphanium chloride
CID 22921220

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide (CID 19870914) is [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide is CCCCCCCC(F)COc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is VXJYZFGWPFLBMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39FOP.BrH/c1-2-3-4-5-9-19-30(35)27-36-34-26-17-16-18-29(34)28-37(31-20-10-6-11-21-31,32-22-12-7-13-23-32)33-24-14-8-15-25-33;/h6-8,10-18,20-26,30H,2-5,9,19,27-28H2,1H3;1H/q+1;/p-1.
What are the key properties of [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide?
[2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 593.56 g/mol, XLogP of 5.26, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 19870914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).