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Molecule
Bromperidol
CAS: 10457-90-6 · C21H23BrFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10457-90-6
- Molecular Formula
- C21H23BrFNO2
- Molecular Mass
- 420.32 g/mol
Identifiers
CAS Registry Number
10457-90-6
SMILES
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChI Key
RKLNONIVDFXQRX-UHFFFAOYSA-N
InChI
InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Names and Synonyms
- Bromperidol Common Name
- 1-Butanone, 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)- Synonym
- Butyrophenone, 4-[4-(p-bromophenyl)-4-hydroxypiperidino]-4′-fluoro- Synonym
- 4-[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone Synonym
- Bromoperidol Synonym
- R 11333 Synonym
- Bromperidol Synonym
- Tesoprel Synonym
- Azurene Synonym
- Impromen Synonym
- Bromodol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.32 g/mol | CAS Common Chemistry |
| 420.3220000000002 g/mol | RDKit | |
| 420.322 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCCN2CCC(O)(C3=CC=C(Br)C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RKLNONIVDFXQRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Bromperidol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 4.5347000000000035 | RDKit |
| 4.5347 | RDKit | |
| Molar Refractivity | 103.67730000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 419.089619296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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.
External Resources
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MW = 420.32 g/mol. Edit any field — others recompute live.
