[1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

C29H26BrFNOP — CID 18978745

IUPAC[1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccccc1F.[Br-]
InChIInChI=1S/C29H26FNOP.BrH/c30-27-19-11-10-12-23(27)22-31-21-20-28(29(31)32)33(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19,28H,20-22H2;1H/q+1;/p-1
InChIKeyKQCKLDMOLGYDHY-UHFFFAOYSA-M
MW534.41 g/mol
LogP1.92
Rot. Bonds6

About [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

[1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 18978745) has the molecular formula C29H26BrFNOP and a molecular weight of 534.41 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID18978745
Molecular FormulaC29H26BrFNOP
Molecular Weight534.41 g/mol
Exact Mass533.09
IUPAC Name[1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccccc1F.[Br-]
InChIInChI=1S/C29H26FNOP.BrH/c30-27-19-11-10-12-23(27)22-31-21-20-28(29(31)32)33(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19,28H,20-22H2;1H/q+1;/p-1
InChIKeyKQCKLDMOLGYDHY-UHFFFAOYSA-M
XLogP1.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(4-fluorobenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide
CID 2903539
(3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one
CID 134944280
(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
CID 135086172
N-benzyl-1-(2-fluorobenzyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903538
2-[(4-Fluorophenyl)methyl]-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 11463138
[2-Oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-triphenylphosphanium;bromide
CID 18978580
[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
[1-[(1S)-1-(4-fluorophenyl)ethyl]-2-oxopiperidin-3-yl]-triphenylphosphanium
CID 57931750
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (CID 18978745) is [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccccc1F.[Br-].
What is the InChIKey of [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is KQCKLDMOLGYDHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26FNOP.BrH/c30-27-19-11-10-12-23(27)22-31-21-20-28(29(31)32)33(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19,28H,20-22H2;1H/q+1;/p-1.
What are the key properties of [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
[1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 534.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 18978745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).