(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate

C14H15F9NP — CID 139045290

IUPAC(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate
SMILESFC(F)(F)[C@H]1CCC/[N+]1=C\C=C\c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C14H15F3N.F6P/c15-14(16,17)13-9-5-11-18(13)10-4-8-12-6-2-1-3-7-12;1-7(2,3,4,5)6/h1-4,6-8,10,13H,5,9,11H2;/q+1;-1/b8-4+,18-10+;/t13-;/m1./s1
InChIKeyJBJYBZNKFBAITK-LXCCHRGDSA-N
MW399.24 g/mol
LogP6.89
Rot. Bonds2

About (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate

(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate (PubChem CID 139045290) has the molecular formula C14H15F9NP and a molecular weight of 399.24 g/mol. Its IUPAC name is (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate
PubChem CID139045290
Molecular FormulaC14H15F9NP
Molecular Weight399.24 g/mol
Exact Mass399.08
IUPAC Name(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate
SMILESFC(F)(F)[C@H]1CCC/[N+]1=C\C=C\c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C14H15F3N.F6P/c15-14(16,17)13-9-5-11-18(13)10-4-8-12-6-2-1-3-7-12;1-7(2,3,4,5)6/h1-4,6-8,10,13H,5,9,11H2;/q+1;-1/b8-4+,18-10+;/t13-;/m1./s1
InChIKeyJBJYBZNKFBAITK-LXCCHRGDSA-N
XLogP6.89
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.24
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 162403189
1-[[2-(Trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100895
1-[(4-Fluorophenyl)methylidene]pyrrolidin-1-ium
CID 17958751
2-benzyl-3-(trifluoromethyl)-2H-pyrrole
CID 154447698
1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 21598210
(2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 134853807
1-Benzylidenepyrrolidin-1-ium-5-ide
CID 134948847
(2S)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 134966050
4-Phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium
CID 71376887
3,3-Difluoro-1-methyl-4-phenyl-2,3-dihydropyridin-1-ium
CID 71376889
(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium
CID 139045291
2-(Difluoromethyl)-1-(3-phenylpropyl)pyrrolidine
CID 144581233

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate?
The IUPAC name of (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate (CID 139045290) is (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate.
What is the SMILES notation for (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate?
The canonical SMILES for (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate is FC(F)(F)[C@H]1CCC/[N+]1=C\C=C\c1ccccc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate?
The InChIKey is JBJYBZNKFBAITK-LXCCHRGDSA-N. The full InChI is InChI=1S/C14H15F3N.F6P/c15-14(16,17)13-9-5-11-18(13)10-4-8-12-6-2-1-3-7-12;1-7(2,3,4,5)6/h1-4,6-8,10,13H,5,9,11H2;/q+1;-1/b8-4+,18-10+;/t13-;/m1./s1.
What are the key properties of (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate?
(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate has a molecular weight of 399.24 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate is sourced from PubChem (CID 139045290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).