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

C14H15F3N+ — CID 139045291

IUPAC(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium
SMILESFC(F)(F)[C@H]1CCC/[N+]1=C\C=C\c1ccccc1
InChIInChI=1S/C14H15F3N/c15-14(16,17)13-9-5-11-18(13)10-4-8-12-6-2-1-3-7-12/h1-4,6-8,10,13H,5,9,11H2/q+1/b8-4+,18-10+/t13-/m1/s1
InChIKeyGYYJPOASORUTAK-UBDVVMMOSA-N
MW254.28 g/mol
LogP3.51
Rot. Bonds2

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

(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium (PubChem CID 139045291) has the molecular formula C14H15F3N+ and a molecular weight of 254.28 g/mol. Its IUPAC name is (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium
PubChem CID139045291
Molecular FormulaC14H15F3N+
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium
SMILESFC(F)(F)[C@H]1CCC/[N+]1=C\C=C\c1ccccc1
InChIInChI=1S/C14H15F3N/c15-14(16,17)13-9-5-11-18(13)10-4-8-12-6-2-1-3-7-12/h1-4,6-8,10,13H,5,9,11H2/q+1/b8-4+,18-10+/t13-/m1/s1
InChIKeyGYYJPOASORUTAK-UBDVVMMOSA-N
XLogP3.51
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopropyl-4-phenyl-2,3-dihydropyridin-1-ium
CID 44347685
4-Benzyl-1-cyclopropyl-2,3-dihydropyridin-1-ium
CID 44347720
1-[(E,2R)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]pyrrolidine
CID 134862015
(2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 135029429
(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium hexafluorophosphate
CID 139045290
(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 162403189
1-Benzylidene-pyrrolidinium chloride
CID 10932360
1-Benzylidenepyrrolidin-1-ium
CID 10932361
1-[[2-(Trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100895
1-[[4-(Trifluoromethyl)phenyl]methylidene]piperidin-1-ium
CID 17912256
1-[(4-Fluorophenyl)methylidene]pyrrolidin-1-ium
CID 17958751
3-ethenyl-2-[(4-fluorophenyl)methyl]-2H-pyrrole
CID 89001160

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium?
The IUPAC name of (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium (CID 139045291) is (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium.
What is the SMILES notation for (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium?
The canonical SMILES for (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium is FC(F)(F)[C@H]1CCC/[N+]1=C\C=C\c1ccccc1.
What is the InChIKey of (2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium?
The InChIKey is GYYJPOASORUTAK-UBDVVMMOSA-N. The full InChI is InChI=1S/C14H15F3N/c15-14(16,17)13-9-5-11-18(13)10-4-8-12-6-2-1-3-7-12/h1-4,6-8,10,13H,5,9,11H2/q+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?
(2R)-1-[(E)-3-phenylprop-2-enylidene]-2-(trifluoromethyl)pyrrolidin-1-ium has a molecular weight of 254.28 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 139045291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).