[N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium

C27H22F3NO2P+ — CID 10029511

IUPAC[N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium
SMILESCOc1ccccc1/N=C(/O[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H22F3NO2P/c1-32-25-20-12-11-19-24(25)31-26(27(28,29)30)33-34(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20H,1H3/q+1/b31-26+
InChIKeyBNPJTTLRNOCZFL-GKPLWNPISA-N
MW480.45 g/mol
LogP6.21
Rot. Bonds6

About [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium

[N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium (PubChem CID 10029511) has the molecular formula C27H22F3NO2P+ and a molecular weight of 480.45 g/mol. Its IUPAC name is [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium.

Molecular Properties

Compound Name[N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium
PubChem CID10029511
Molecular FormulaC27H22F3NO2P+
Molecular Weight480.45 g/mol
Exact Mass480.13
IUPAC Name[N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium
SMILESCOc1ccccc1/N=C(/O[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H22F3NO2P/c1-32-25-20-12-11-19-24(25)31-26(27(28,29)30)33-34(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20H,1H3/q+1/b31-26+
InChIKeyBNPJTTLRNOCZFL-GKPLWNPISA-N
XLogP6.21
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium?
The IUPAC name of [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium (CID 10029511) is [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium.
What is the SMILES notation for [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium?
The canonical SMILES for [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium is COc1ccccc1/N=C(/O[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium?
The InChIKey is BNPJTTLRNOCZFL-GKPLWNPISA-N. The full InChI is InChI=1S/C27H22F3NO2P/c1-32-25-20-12-11-19-24(25)31-26(27(28,29)30)33-34(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20H,1H3/q+1/b31-26+.
What are the key properties of [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium?
[N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium has a molecular weight of 480.45 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxy-triphenylphosphanium is sourced from PubChem (CID 10029511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).