Back to Search
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
Names and Synonyms:
Bromperidol
1-Butanone, 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-
Butyrophenone, 4-[4-(p-bromophenyl)-4-hydroxypiperidino]-4′-fluoro-
4-[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone
Bromoperidol
R 11333
Bromperidol
Tesoprel
Azurene
Impromen
Bromodol
Identifiers:
SMILES:
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
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
Key Properties
Melting Point
155 °C
CAS Common Chemistry
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 | 420.32 g/mol | CAS Common Chemistry |
| 420.3220000000002 g/mol | RDKit | |
| 419.089619296 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 |
| LogP | 4.5347000000000035 | RDKit |
| Molar Refractivity | 103.67730000000005 | RDKit |
