(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium

C14H16F2N+ — CID 162403189

IUPAC(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
SMILESC[C@@H]1CC(F)(F)C/[N+]1=C\C=C\c1ccccc1
InChIInChI=1S/C14H16F2N/c1-12-10-14(15,16)11-17(12)9-5-8-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3/q+1/b8-5+,17-9+/t12-/m1/s1
InChIKeyKAFVORAKWPMRFQ-AQTUGMMDSA-N
MW236.29 g/mol
LogP3.21
Rot. Bonds2

About (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium

(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium (PubChem CID 162403189) has the molecular formula C14H16F2N+ and a molecular weight of 236.29 g/mol. Its IUPAC name is (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
PubChem CID162403189
Molecular FormulaC14H16F2N+
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
SMILESC[C@@H]1CC(F)(F)C/[N+]1=C\C=C\c1ccccc1
InChIInChI=1S/C14H16F2N/c1-12-10-14(15,16)11-17(12)9-5-8-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3/q+1/b8-5+,17-9+/t12-/m1/s1
InChIKeyKAFVORAKWPMRFQ-AQTUGMMDSA-N
XLogP3.21
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.21
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
1,1,1-trifluoro-N,N-dimethyl-4-phenylpent-4-en-2-amine
CID 10728924
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-1-enyl]pyrrolidine
CID 162403316
1-Benzylidenepyrrolidin-1-ium
CID 10932361
1-[[2-(Trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100895
1-[(4-Fluorophenyl)methylidene]pyrrolidin-1-ium
CID 17958751
1-[1-(4-Fluorophenyl)butan-2-yl]pyrrolidine
CID 68403760
1-Ethyl-2-[2-(3-fluorophenyl)ethyl]pyrrolidine
CID 70984054

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The IUPAC name of (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium (CID 162403189) is (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium.
What is the SMILES notation for (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The canonical SMILES for (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium is C[C@@H]1CC(F)(F)C/[N+]1=C\C=C\c1ccccc1.
What is the InChIKey of (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The InChIKey is KAFVORAKWPMRFQ-AQTUGMMDSA-N. The full InChI is InChI=1S/C14H16F2N/c1-12-10-14(15,16)11-17(12)9-5-8-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3/q+1/b8-5+,17-9+/t12-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium has a molecular weight of 236.29 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium is sourced from PubChem (CID 162403189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).