1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium

C12H13F3N+ — CID 11100895

IUPAC1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
SMILESFC(F)(F)c1ccccc1C=[N+]1CCCC1
InChIInChI=1S/C12H13F3N/c13-12(14,15)11-6-2-1-5-10(11)9-16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2/q+1
InChIKeySJRZCCAVRXDMBS-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.93
Rot. Bonds1

About 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium

1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium (PubChem CID 11100895) has the molecular formula C12H13F3N+ and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
PubChem CID11100895
Molecular FormulaC12H13F3N+
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
SMILESFC(F)(F)c1ccccc1C=[N+]1CCCC1
InChIInChI=1S/C12H13F3N/c13-12(14,15)11-6-2-1-5-10(11)9-16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2/q+1
InChIKeySJRZCCAVRXDMBS-UHFFFAOYSA-N
XLogP2.93
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.93
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

2-Methyl-3,4-dihydro-isoquinolinium; iodide
CID 418350
Trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100894
4-Trifluoromethyl-3,4-dihydroisoquinoline
CID 101186331
(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
N-methyl-1-[2-(trifluoromethyl)phenyl]methanimine
CID 14342382
1-[[4-(Trifluoromethyl)phenyl]methylidene]piperidin-1-ium
CID 17912256
1-[(4-Fluorophenyl)methylidene]pyrrolidin-1-ium
CID 17958751
1-Methyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 18722935
1-phenyl-N-(3,4,4-trifluorobut-3-enyl)methanimine
CID 19379984

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium (CID 11100895) is 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium is FC(F)(F)c1ccccc1C=[N+]1CCCC1.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
The InChIKey is SJRZCCAVRXDMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N/c13-12(14,15)11-6-2-1-5-10(11)9-16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2/q+1.
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium has a molecular weight of 228.24 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium is sourced from PubChem (CID 11100895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).