[5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide

C33H26BrF4OP — CID 87367655

IUPAC[5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide
SMILESFc1ccc(OCc2ccccc2C(F)(F)F)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C33H26F4OP.BrH/c34-27-20-21-32(38-23-25-12-10-11-19-31(25)33(35,36)37)26(22-27)24-39(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30;/h1-22H,23-24H2;1H/q+1;/p-1
InChIKeyYBPIIGBBVVMFBM-UHFFFAOYSA-M
MW625.44 g/mol
LogP4.92
Rot. Bonds8

About [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide

[5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide (PubChem CID 87367655) has the molecular formula C33H26BrF4OP and a molecular weight of 625.44 g/mol. Its IUPAC name is [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide
PubChem CID87367655
Molecular FormulaC33H26BrF4OP
Molecular Weight625.44 g/mol
Exact Mass624.08
IUPAC Name[5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide
SMILESFc1ccc(OCc2ccccc2C(F)(F)F)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C33H26F4OP.BrH/c34-27-20-21-32(38-23-25-12-10-11-19-31(25)33(35,36)37)26(22-27)24-39(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30;/h1-22H,23-24H2;1H/q+1;/p-1
InChIKeyYBPIIGBBVVMFBM-UHFFFAOYSA-M
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.44
LogP ≤ 54.92
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

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide
CID 162333834
4-fluoro-2-[[2-(trifluoromethyl)phenoxy]methyl]aniline
CID 43443841
1-phenyl-2-[[2-(trifluoromethyl)phenyl]methoxy]benzene
CID 173255232
triphenyl-[(2-phenylmethoxyphenyl)methyl]phosphanium chloride
CID 19423967
(5-methoxy-2-phenylmethoxyphenyl)methyl-triphenylphosphanium
CID 122368996
1,4-dibromo-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 86588170
2-[(2-tert-butylphenoxy)methyl]-1,4-difluorobenzene
CID 64765519
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
3-fluoro-4-[[2-(trifluoromethyl)phenoxy]methyl]phenol
CID 117219491
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 89437014
triphenyl-[[2-(2-phenylethoxy)phenyl]methyl]phosphanium
CID 20764205
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide (CID 87367655) is [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide is Fc1ccc(OCc2ccccc2C(F)(F)F)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is YBPIIGBBVVMFBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H26F4OP.BrH/c34-27-20-21-32(38-23-25-12-10-11-19-31(25)33(35,36)37)26(22-27)24-39(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30;/h1-22H,23-24H2;1H/q+1;/p-1.
What are the key properties of [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide?
[5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 625.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 87367655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).