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

C24H22BrF3NOP — CID 87795389

IUPAC[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1[C@H]([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1CC(F)(F)F.[Br-]
InChIInChI=1S/C24H22F3NOP.BrH/c25-24(26,27)18-28-17-16-22(23(28)29)30(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1/t22-;/m1./s1
InChIKeyWXJFKAOOMXIHNH-VZYDHVRKSA-M
MW508.32 g/mol
LogP1.15
Rot. Bonds5

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

[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 87795389) has the molecular formula C24H22BrF3NOP and a molecular weight of 508.32 g/mol. Its IUPAC name is [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID87795389
Molecular FormulaC24H22BrF3NOP
Molecular Weight508.32 g/mol
Exact Mass507.06
IUPAC Name[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1[C@H]([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1CC(F)(F)F.[Br-]
InChIInChI=1S/C24H22F3NOP.BrH/c25-24(26,27)18-28-17-16-22(23(28)29)30(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1/t22-;/m1./s1
InChIKeyWXJFKAOOMXIHNH-VZYDHVRKSA-M
XLogP1.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 51.15
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 [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide (CID 87795389) is [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide is O=C1[C@H]([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1CC(F)(F)F.[Br-].
What is the InChIKey of [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is WXJFKAOOMXIHNH-VZYDHVRKSA-M. The full InChI is InChI=1S/C24H22F3NOP.BrH/c25-24(26,27)18-28-17-16-22(23(28)29)30(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1/t22-;/m1./s1.
What are the key properties of [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide?
[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 508.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 87795389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).