[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide

C30H26BrF3NOP — CID 18978830

IUPAC[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccc(C(F)(F)F)cc1.[Br-]
InChIInChI=1S/C30H26F3NOP.BrH/c31-30(32,33)24-18-16-23(17-19-24)22-34-21-20-28(29(34)35)36(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19,28H,20-22H2;1H/q+1;/p-1
InChIKeySDAORKSRVXPHKJ-UHFFFAOYSA-M
MW584.42 g/mol
LogP2.80
Rot. Bonds6

About [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide

[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 18978830) has the molecular formula C30H26BrF3NOP and a molecular weight of 584.42 g/mol. Its IUPAC name is [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID18978830
Molecular FormulaC30H26BrF3NOP
Molecular Weight584.42 g/mol
Exact Mass583.09
IUPAC Name[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccc(C(F)(F)F)cc1.[Br-]
InChIInChI=1S/C30H26F3NOP.BrH/c31-30(32,33)24-18-16-23(17-19-24)22-34-21-20-28(29(34)35)36(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19,28H,20-22H2;1H/q+1;/p-1
InChIKeySDAORKSRVXPHKJ-UHFFFAOYSA-M
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]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

(3R)-7-phenyl-2-(phenylmethyl)-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746349
2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868013
1-[3,3-Difluoro-1-phenyl-3-(4-phenylphenyl)propyl]pyrrolidin-2-one
CID 176437509
8-(3-Phenylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11350912
[2-Oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium;bromide
CID 18978580
[2-Oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium
CID 18978831
[(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
3-[Bromo(triphenyl)-lambda5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
CID 140976504
3-[Bromo(triphenyl)-lambda5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 140976510
3-[Bromo(triphenyl)-lambda5-phosphanyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 140976520
3-[Bromo(triphenyl)-lambda5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 140976527

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide (CID 18978830) is [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccc(C(F)(F)F)cc1.[Br-].
What is the InChIKey of [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is SDAORKSRVXPHKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26F3NOP.BrH/c31-30(32,33)24-18-16-23(17-19-24)22-34-21-20-28(29(34)35)36(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19,28H,20-22H2;1H/q+1;/p-1.
What are the key properties of [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide?
[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 584.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 18978830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).