[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide

C25H24BrF3NOP — CID 22403607

IUPAC[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1CC(F)(F)F.[Br-]
InChIInChI=1S/C25H24F3NOP.BrH/c26-25(27,28)19-29-18-10-17-23(24(29)30)31(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;/h1-9,11-16,23H,10,17-19H2;1H/q+1;/p-1
InChIKeyQPVNPKPXZFRYNM-UHFFFAOYSA-M
MW522.35 g/mol
LogP1.54
Rot. Bonds5

About [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide

[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide (PubChem CID 22403607) has the molecular formula C25H24BrF3NOP and a molecular weight of 522.35 g/mol. Its IUPAC name is [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide
PubChem CID22403607
Molecular FormulaC25H24BrF3NOP
Molecular Weight522.35 g/mol
Exact Mass521.07
IUPAC Name[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1CC(F)(F)F.[Br-]
InChIInChI=1S/C25H24F3NOP.BrH/c26-25(27,28)19-29-18-10-17-23(24(29)30)31(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;/h1-9,11-16,23H,10,17-19H2;1H/q+1;/p-1
InChIKeyQPVNPKPXZFRYNM-UHFFFAOYSA-M
XLogP1.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide (CID 22403607) is [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1CC(F)(F)F.[Br-].
What is the InChIKey of [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is QPVNPKPXZFRYNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24F3NOP.BrH/c26-25(27,28)19-29-18-10-17-23(24(29)30)31(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;/h1-9,11-16,23H,10,17-19H2;1H/q+1;/p-1.
What are the key properties of [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide?
[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 522.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 22403607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).