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Molecule
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
Identifiers
CAS Registry Number
52468-60-7
SMILES
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChI Key
SMANXXCATUTDDT-QPJJXVBHSA-N
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+
Names and Synonyms
- Flunarizine Common Name
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- Synonym
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-, (E)- Synonym
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]- Synonym
- 1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine Synonym
- Flunarizine Synonym
- Sibelium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.50 g/mol | CAS Common Chemistry |
| 404.5040000000001 g/mol | RDKit | |
| 404.504 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 |
| 6.02 Ų | chempirical lib | |
| LogP | 5.3852000000000055 | RDKit |
| 5.3852 | RDKit | |
| 5.7 | chempirical lib | |
| Molar Refractivity | 118.13200000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 404.206405272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
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MW = 404.50 g/mol. Edit any field — others recompute live.
