[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide

C34H25BrF7OP — CID 162333834

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide
SMILESFc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C34H25F7OP.BrH/c35-28-16-17-32(42-22-24-18-26(33(36,37)38)21-27(19-24)34(39,40)41)25(20-28)23-43(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31;/h1-21H,22-23H2;1H/q+1;/p-1
InChIKeyKFZXINYEQLPSRZ-UHFFFAOYSA-M
MW693.44 g/mol
LogP5.94
Rot. Bonds8

About [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide (PubChem CID 162333834) has the molecular formula C34H25BrF7OP and a molecular weight of 693.44 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide
PubChem CID162333834
Molecular FormulaC34H25BrF7OP
Molecular Weight693.44 g/mol
Exact Mass692.07
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide
SMILESFc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C34H25F7OP.BrH/c35-28-16-17-32(42-22-24-18-26(33(36,37)38)21-27(19-24)34(39,40)41)25(20-28)23-43(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31;/h1-21H,22-23H2;1H/q+1;/p-1
InChIKeyKFZXINYEQLPSRZ-UHFFFAOYSA-M
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.44
LogP ≤ 55.94
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

[5-fluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-triphenylphosphanium bromide
CID 87367655
triphenyl-[(2-phenylmethoxyphenyl)methyl]phosphanium chloride
CID 19423967
(5-methoxy-2-phenylmethoxyphenyl)methyl-triphenylphosphanium
CID 122368996
[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 107694821
[2-fluoro-4-(trifluoromethyl)phenyl]methyl-triphenylphosphanium
CID 158973128
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
triphenyl-[[3-(trifluoromethyl)phenyl]methyl]phosphanium
CID 11114323
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
1-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-3,5-difluorobenzene
CID 107698765
[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 43147467
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
1-[(3-fluorophenyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 87305693

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide (CID 162333834) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide is Fc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide?
The InChIKey is KFZXINYEQLPSRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H25F7OP.BrH/c35-28-16-17-32(42-22-24-18-26(33(36,37)38)21-27(19-24)34(39,40)41)25(20-28)23-43(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31;/h1-21H,22-23H2;1H/q+1;/p-1.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide has a molecular weight of 693.44 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 162333834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).