Back to Search
Molecule
Haloperidol
CAS: 52-86-8 · C21H23ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52-86-8
- Molecular Formula
- C21H23ClFNO2
- Molecular Mass
- 375.87 g/mol
Identifiers
CAS Registry Number
52-86-8
SMILES
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChI Key
LNEPOXFFQSENCJ-UHFFFAOYSA-N
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
Names and Synonyms
- Haloperidol Common Name
- 1-Butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)- Synonym
- Butyrophenone, 4-[4-(p-chlorophenyl)-4-hydroxypiperidino]-4′-fluoro- Synonym
- 4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone Synonym
- R 1625 Synonym
- 4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone Synonym
- γ-[4-(p-Chlorphenyl)-4-hydroxypiperidino]-p-fluorbutyrophenone Synonym
- 1-(3-p-Fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine Synonym
- Haldol Synonym
- Haloperidol Synonym
- 4-(4-Hydroxy-4′-chloro-4-phenylpiperidino)-4′-fluorobutyrophenone Synonym
- Serenase Synonym
- Serenace Synonym
- Aloperidin Synonym
- Serenelfi Synonym
- Haloperin Synonym
- Neurodol Synonym
- Eukystol Synonym
- Dozic Synonym
- Peluces Synonym
- Einalon S Synonym
- Keselan Synonym
- Sigaperidol Synonym
- Brotopon Synonym
- Halosten Synonym
- Linton Synonym
- Bioperidolo Synonym
- McN-JR 1625 Synonym
- NSC 170973 Synonym
- NSC 615296 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.87 g/mol | CAS Common Chemistry |
| 375.87100000000015 g/mol | RDKit | |
| 375.871 g/mol | RDKit | |
| 375.868 g/mol | chempirical lib | |
| 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 |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 4.425600000000004 | RDKit |
| 4.4256 | RDKit | |
| Molar Refractivity | 100.98730000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 375.140134876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 375.87 g/mol. Edit any field — others recompute live.
