[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium

C27H21F5P+ — CID 172686491

IUPAC[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium
SMILESFC(F)(F)C(F)(F)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H21F5P/c28-26(29,27(30,31)32)22-18-16-21(17-19-22)20-33(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1
InChIKeyLFXNXGVYRVCQOI-UHFFFAOYSA-N
MW471.43 g/mol
LogP6.83
Rot. Bonds6

About [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium

[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium (PubChem CID 172686491) has the molecular formula C27H21F5P+ and a molecular weight of 471.43 g/mol. Its IUPAC name is [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium
PubChem CID172686491
Molecular FormulaC27H21F5P+
Molecular Weight471.43 g/mol
Exact Mass471.13
IUPAC Name[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium
SMILESFC(F)(F)C(F)(F)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H21F5P/c28-26(29,27(30,31)32)22-18-16-21(17-19-22)20-33(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1
InChIKeyLFXNXGVYRVCQOI-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium?
The IUPAC name of [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium (CID 172686491) is [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium is FC(F)(F)C(F)(F)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium?
The InChIKey is LFXNXGVYRVCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5P/c28-26(29,27(30,31)32)22-18-16-21(17-19-22)20-33(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1.
What are the key properties of [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium?
[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium has a molecular weight of 471.43 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 172686491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).