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

C27H26F2N+ — CID 135029429

IUPAC(2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
SMILESF[C@H]([C@@H]1CCC/[N+]1=C\C=C\c1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F2N/c28-26(25-19-11-21-30(25)20-10-14-22-12-4-1-5-13-22)27(29,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-10,12-18,20,25-26H,11,19,21H2/q+1/b14-10+,30-20+/t25-,26+/m0/s1
InChIKeyYLAUBSNAGLHBSM-LPBWGJOKSA-N
MW402.51 g/mol
LogP6.20
Rot. Bonds6

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

(2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium (PubChem CID 135029429) has the molecular formula C27H26F2N+ and a molecular weight of 402.51 g/mol. Its IUPAC name is (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
PubChem CID135029429
Molecular FormulaC27H26F2N+
Molecular Weight402.51 g/mol
Exact Mass402.20
IUPAC Name(2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
SMILESF[C@H]([C@@H]1CCC/[N+]1=C\C=C\c1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F2N/c28-26(25-19-11-21-30(25)20-10-14-22-12-4-1-5-13-22)27(29,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-10,12-18,20,25-26H,11,19,21H2/q+1/b14-10+,30-20+/t25-,26+/m0/s1
InChIKeyYLAUBSNAGLHBSM-LPBWGJOKSA-N
XLogP6.20
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.20
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

(2R)-2-[fluoro(diphenyl)methyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 102507555
2-[fluoro(diphenyl)methyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 134847045
(2S)-2-[fluoro(diphenyl)methyl]-1-methylpyrrolidine
CID 135030018
(2R)-4,4-difluoro-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 162403189
Benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
CID 90796123
(2R)-2-[(1S,2S)-1-(2,3-difluorophenyl)-1-(4-fluorophenyl)propan-2-yl]-1-methylpyrrolidine
CID 134297951
(2R)-2-[(1R,2R)-1-(2,3-difluorophenyl)-1-(4-fluorophenyl)propan-2-yl]-1-methylpyrrolidine
CID 134297958
N-methyl-1-[(2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]methanimine
CID 134458832
1-benzyl-2-[(E)-1,2-bis(4-fluorophenyl)ethenyl]pyrrolidine
CID 141557921
(2R)-2-[(1R,2R)-1-(2,3-difluorophenyl)-1-phenylpropan-2-yl]-1-methylpyrrolidine
CID 170283185
(2R)-2-[(1R,2R)-1-(2,3-difluorophenyl)-1-(3-fluorophenyl)propan-2-yl]-1-methylpyrrolidine
CID 170283197
2-Methyl-4,4-diphenyl-1-(2-phenylethyl)pyrrolidine
CID 101474055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The IUPAC name of (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium (CID 135029429) is (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium.
What is the SMILES notation for (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The canonical SMILES for (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium is F[C@H]([C@@H]1CCC/[N+]1=C\C=C\c1ccccc1)C(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The InChIKey is YLAUBSNAGLHBSM-LPBWGJOKSA-N. The full InChI is InChI=1S/C27H26F2N/c28-26(25-19-11-21-30(25)20-10-14-22-12-4-1-5-13-22)27(29,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-10,12-18,20,25-26H,11,19,21H2/q+1/b14-10+,30-20+/t25-,26+/m0/s1.
What are the key properties of (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
(2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium has a molecular weight of 402.51 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium is sourced from PubChem (CID 135029429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).