(4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium

C26H22BrFOP+ — CID 166722649

IUPAC(4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium
SMILESCOc1cc(Br)cc(F)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22BrFOP/c1-29-26-18-20(27)17-25(28)24(26)19-30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19H2,1H3/q+1
InChIKeyPUEFWNUORWBGIU-UHFFFAOYSA-N
MW480.34 g/mol
LogP6.09
Rot. Bonds6

About (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium

(4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium (PubChem CID 166722649) has the molecular formula C26H22BrFOP+ and a molecular weight of 480.34 g/mol. Its IUPAC name is (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium
PubChem CID166722649
Molecular FormulaC26H22BrFOP+
Molecular Weight480.34 g/mol
Exact Mass479.06
IUPAC Name(4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium
SMILESCOc1cc(Br)cc(F)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22BrFOP/c1-29-26-18-20(27)17-25(28)24(26)19-30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19H2,1H3/q+1
InChIKeyPUEFWNUORWBGIU-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.34
LogP ≤ 56.09
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 (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium?
The IUPAC name of (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium (CID 166722649) is (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium is COc1cc(Br)cc(F)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium?
The InChIKey is PUEFWNUORWBGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFOP/c1-29-26-18-20(27)17-25(28)24(26)19-30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19H2,1H3/q+1.
What are the key properties of (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium?
(4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium has a molecular weight of 480.34 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluoro-6-methoxyphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 166722649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).