(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide

C26H23BrFOP — CID 86613401

IUPAC(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1F.[Br-]
InChIInChI=1S/C26H23FOP.BrH/c1-28-26-19-21(17-18-25(26)27)20-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;/h2-19H,20H2,1H3;1H/q+1;/p-1
InChIKeyHPRWYECVDOYIFP-UHFFFAOYSA-M
MW481.35 g/mol
LogP2.33
Rot. Bonds6

About (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide

(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide (PubChem CID 86613401) has the molecular formula C26H23BrFOP and a molecular weight of 481.35 g/mol. Its IUPAC name is (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
PubChem CID86613401
Molecular FormulaC26H23BrFOP
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1F.[Br-]
InChIInChI=1S/C26H23FOP.BrH/c1-28-26-19-21(17-18-25(26)27)20-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;/h2-19H,20H2,1H3;1H/q+1;/p-1
InChIKeyHPRWYECVDOYIFP-UHFFFAOYSA-M
XLogP2.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 52.33
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

(4-fluoro-3-phenoxyphenyl)methyl-triphenylphosphanium
CID 19754847
(3,4-difluorophenyl)methyl-triphenylphosphanium bromide
CID 10790485
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
[3,4-bis(methoxymethoxy)phenyl]methyl-triphenylphosphanium
CID 22381105
(7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide
CID 10674977
triphenyl-[(3,4,5-trifluorophenyl)methyl]phosphanium bromide
CID 22385338
[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
CID 101025478
[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide
CID 158114324
1-(4-fluoro-3-methoxyphenyl)-N-methylpropan-2-amine
CID 69036284
(4-methoxyphenyl)methyl-(3-methylphenyl)-diphenylphosphanium
CID 91016846

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide (CID 86613401) is (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide is COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1F.[Br-].
What is the InChIKey of (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide?
The InChIKey is HPRWYECVDOYIFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23FOP.BrH/c1-28-26-19-21(17-18-25(26)27)20-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;/h2-19H,20H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide?
(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide has a molecular weight of 481.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 86613401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).