(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide

C25H20Br2FP — CID 11114149

IUPAC(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide
SMILESFc1cc(Br)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H20BrFP.BrH/c26-21-17-16-20(25(27)18-21)19-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,19H2;1H/q+1;/p-1
InChIKeyQGONKBBBEQPLDY-UHFFFAOYSA-M
MW530.22 g/mol
LogP3.09
Rot. Bonds5

About (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide

(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide (PubChem CID 11114149) has the molecular formula C25H20Br2FP and a molecular weight of 530.22 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide
PubChem CID11114149
Molecular FormulaC25H20Br2FP
Molecular Weight530.22 g/mol
Exact Mass527.97
IUPAC Name(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide
SMILESFc1cc(Br)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H20BrFP.BrH/c26-21-17-16-20(25(27)18-21)19-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,19H2;1H/q+1;/p-1
InChIKeyQGONKBBBEQPLDY-UHFFFAOYSA-M
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.22
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4-bromo-2-fluorophenyl)methyl-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

2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320
triphenyl-[(3,4,5-trifluorophenyl)methyl]phosphanium bromide
CID 22385338
1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-amine
CID 55095032
(4-bromothiophen-2-yl)methyl-triphenylphosphanium
CID 87300474
4-bromo-1-[3-bromo-2-(2-fluorophenyl)propyl]-2-fluorobenzene
CID 79454541
CID 88874839
CID 88874839
3-(4-bromo-2-fluorophenyl)-2-(2-bromophenyl)propanoic acid
CID 79438919
2-(4-bromo-2-fluorophenyl)-1-(2-chlorophenyl)ethanol
CID 62606952
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
1-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)ethanamine
CID 61078893

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide (CID 11114149) is (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide is Fc1cc(Br)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide?
The InChIKey is QGONKBBBEQPLDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20BrFP.BrH/c26-21-17-16-20(25(27)18-21)19-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,19H2;1H/q+1;/p-1.
What are the key properties of (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide?
(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide has a molecular weight of 530.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 11114149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).