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Flunarizine
CAS: 52468-60-7 | C26H26F2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52468-60-7
Molecular Formula:
C26H26F2N2
Molecular Mass:
404.50 g/mol
Names and Synonyms:
Flunarizine
Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]-
Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-, (E)-
Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]-
1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
Flunarizine
Sibelium
Identifiers:
SMILES:
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChI:
InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.50 g/mol | CAS Common Chemistry |
| 404.5040000000001 g/mol | RDKit | |
| 404.206405272 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCN(CC=CC=4C=CC=CC4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=SMANXXCATUTDDT-QPJJXVBHSA-N | CAS Common Chemistry |
| Name | Flunarizine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 5.3852000000000055 | RDKit |
| Molar Refractivity | 118.13200000000002 | RDKit |
