[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate

C25H26F4NO3PS — CID 11432506

IUPAC[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCCN(CC)/C(F)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H26FNP.CHF3O3S/c1-3-26(4-2)24(25)20-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)8(5,6)7/h5-20H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1/b24-20+;
InChIKeyFHGQWOKQEAFILU-UUTNPJQJSA-M
MW527.52 g/mol
LogP5.14
Rot. Bonds7

About [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate

[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11432506) has the molecular formula C25H26F4NO3PS and a molecular weight of 527.52 g/mol. Its IUPAC name is [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11432506
Molecular FormulaC25H26F4NO3PS
Molecular Weight527.52 g/mol
Exact Mass527.13
IUPAC Name[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCCN(CC)/C(F)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H26FNP.CHF3O3S/c1-3-26(4-2)24(25)20-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)8(5,6)7/h5-20H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1/b24-20+;
InChIKeyFHGQWOKQEAFILU-UUTNPJQJSA-M
XLogP5.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.14
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(2,2,2-trifluoroethyl)phosphanium trifluoromethanesulfonate
CID 11179430
triphenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]phosphanium
CID 135032828
(1-Ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate
CID 139097534
Bis(trifluoromethylsulfonyl)azanide;3-(dimethylamino)propyl-triphenylphosphanium
CID 157950055
Azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)
CID 159954691
[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11214855
[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11261429
[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11295642
CID 11318421
CID 11318421
[2-(Diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11341452
Di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)
CID 11377371
[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium
CID 11432507

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate (CID 11432506) is [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate is CCN(CC)/C(F)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is FHGQWOKQEAFILU-UUTNPJQJSA-M. The full InChI is InChI=1S/C24H26FNP.CHF3O3S/c1-3-26(4-2)24(25)20-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)8(5,6)7/h5-20H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1/b24-20+;.
What are the key properties of [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 527.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11432506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).