[2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium

C26H20F4P+ — CID 158973128

IUPAC[2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium
SMILESFc1cc(C(F)(F)F)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20F4P/c27-25-18-21(26(28,29)30)17-16-20(25)19-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18H,19H2/q+1
InChIKeyJOBHXGXMOMZWJR-UHFFFAOYSA-N
MW439.41 g/mol
LogP6.34
Rot. Bonds5

About [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium

[2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium (PubChem CID 158973128) has the molecular formula C26H20F4P+ and a molecular weight of 439.41 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium
PubChem CID158973128
Molecular FormulaC26H20F4P+
Molecular Weight439.41 g/mol
Exact Mass439.12
IUPAC Name[2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium
SMILESFc1cc(C(F)(F)F)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20F4P/c27-25-18-21(26(28,29)30)17-16-20(25)19-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18H,19H2/q+1
InChIKeyJOBHXGXMOMZWJR-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[[3-(trifluoromethyl)phenyl]methyl]phosphanium
CID 11114323
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-phenylhydrazine
CID 169384474
2-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-4-(trifluoromethyl)benzene
CID 142793986
(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 86651846
[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
CID 155093369
(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide
CID 11226851
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide
CID 162333834
[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium
CID 172686491
1-(3-bromoprop-2-enyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 175235216
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
O-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 117319005
[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide
CID 23655557

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium?
The IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium (CID 158973128) is [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium is Fc1cc(C(F)(F)F)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium?
The InChIKey is JOBHXGXMOMZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4P/c27-25-18-21(26(28,29)30)17-16-20(25)19-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18H,19H2/q+1.
What are the key properties of [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium?
[2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium has a molecular weight of 439.41 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 158973128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).