[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide

C29H24BrF3NOP — CID 18978580

IUPAC[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C29H24F3NOP.BrH/c30-29(31,32)22-11-10-12-23(21-22)33-20-19-27(28(33)34)35(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-18,21,27H,19-20H2;1H/q+1;/p-1
InChIKeyQYEBNQGUQMGYLH-UHFFFAOYSA-M
MW570.39 g/mol
LogP2.81
Rot. Bonds5

About [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide

[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 18978580) has the molecular formula C29H24BrF3NOP and a molecular weight of 570.39 g/mol. Its IUPAC name is [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID18978580
Molecular FormulaC29H24BrF3NOP
Molecular Weight570.39 g/mol
Exact Mass569.07
IUPAC Name[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C29H24F3NOP.BrH/c30-29(31,32)22-11-10-12-23(21-22)33-20-19-27(28(33)34)35(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-18,21,27H,19-20H2;1H/q+1;/p-1
InChIKeyQYEBNQGUQMGYLH-UHFFFAOYSA-M
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-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

3-Benzhydrylidene-1-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-pyrrolidine-2,5-dione
CID 986000
1-[3-[[(2,5-Difluorophenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 53522035
1-(3-Ethynylphenyl)-3-(triphenylphosphoranylidene)-2,5-pyrrolidinedione
CID 366006
1-[3-(Trifluoromethyl)phenyl]pyrrolidin-2-one
CID 701787
(2-Oxo-1-phenyl-pyrrolidin-3-YL)(triphenyl)-phosphonium bromide
CID 10767764
4-(Trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 15086225
[2-Oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium;bromide
CID 18978830
[2-Oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium
CID 18978831
Pyrrolidin-1-yl-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
CID 57942004
4-Prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70373208
[(3R)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
CID 88382212
[(3R)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
CID 88382894

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide (CID 18978580) is [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc(C(F)(F)F)c1.[Br-].
What is the InChIKey of [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is QYEBNQGUQMGYLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24F3NOP.BrH/c30-29(31,32)22-11-10-12-23(21-22)33-20-19-27(28(33)34)35(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-18,21,27H,19-20H2;1H/q+1;/p-1.
What are the key properties of [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 570.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 18978580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).