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Haloperidol
CAS: 52-86-8 | C21H23ClFNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
52-86-8
Molecular Formula:
C21H23ClFNO2
Molecular Mass:
375.87 g/mol
Names and Synonyms:
Haloperidol
1-Butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-
Butyrophenone, 4-[4-(p-chlorophenyl)-4-hydroxypiperidino]-4′-fluoro-
4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone
R 1625
4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone
γ-[4-(p-Chlorphenyl)-4-hydroxypiperidino]-p-fluorbutyrophenone
1-(3-p-Fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine
Haldol
Haloperidol
4-(4-Hydroxy-4′-chloro-4-phenylpiperidino)-4′-fluorobutyrophenone
Serenase
Serenace
Aloperidin
Serenelfi
Haloperin
Neurodol
Eukystol
Dozic
Peluces
Einalon S
Keselan
Sigaperidol
Brotopon
Halosten
Linton
Bioperidolo
McN-JR 1625
NSC 170973
NSC 615296
Identifiers:
SMILES:
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChI:
InChI=1S/C21H23ClFNO2/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
151.5 °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 | 375.87 g/mol | CAS Common Chemistry |
| 375.87100000000015 g/mol | RDKit | |
| 375.140134876 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCCN2CCC(O)(C3=CC=C(Cl)C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23ClFNO2/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=LNEPOXFFQSENCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.5 °C | CAS Common Chemistry |
| Name | Haloperidol | 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 | 4.425600000000004 | RDKit |
| Molar Refractivity | 100.98730000000005 | RDKit |
