[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate

C26H26F4NO3PS — CID 11295642

IUPAC[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESF/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H26FNP.CHF3O3S/c26-25(27-19-11-4-12-20-27)21-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24;2-1(3,4)8(5,6)7/h1-3,5-10,13-18,21H,4,11-12,19-20H2;(H,5,6,7)/q+1;/p-1/b25-21+;
InChIKeyVNFFVZITJFPLAP-JMFMGIQESA-M
MW539.53 g/mol
LogP5.29
Rot. Bonds5

About [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate

[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11295642) has the molecular formula C26H26F4NO3PS and a molecular weight of 539.53 g/mol. Its IUPAC name is [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11295642
Molecular FormulaC26H26F4NO3PS
Molecular Weight539.53 g/mol
Exact Mass539.13
IUPAC Name[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESF/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H26FNP.CHF3O3S/c26-25(27-19-11-4-12-20-27)21-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24;2-1(3,4)8(5,6)7/h1-3,5-10,13-18,21H,4,11-12,19-20H2;(H,5,6,7)/q+1;/p-1/b25-21+;
InChIKeyVNFFVZITJFPLAP-JMFMGIQESA-M
XLogP5.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]phosphanium
CID 135032828
Bis(trifluoromethylsulfonyl)azanide;3-(dimethylamino)propyl-triphenylphosphanium
CID 157950055
1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylphosphanium
CID 162048296
[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11214855
(2-Oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226451
[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11261429
[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium
CID 11295643
CID 11318421
CID 11318421
[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11432506
[Di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
CID 23231879
1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;triphenylphosphane
CID 171922818

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate (CID 11295642) is [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate is F/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is VNFFVZITJFPLAP-JMFMGIQESA-M. The full InChI is InChI=1S/C25H26FNP.CHF3O3S/c26-25(27-19-11-4-12-20-27)21-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24;2-1(3,4)8(5,6)7/h1-3,5-10,13-18,21H,4,11-12,19-20H2;(H,5,6,7)/q+1;/p-1/b25-21+;.
What are the key properties of [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 539.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11295642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).