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Molecule
Azaperone
CAS: 1649-18-9 · C19H22FN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1649-18-9
- Molecular Formula
- C19H22FN3O
- Molecular Mass
- 327.40 g/mol
Identifiers
CAS Registry Number
1649-18-9
SMILES
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChI Key
XTKDAFGWCDAMPY-UHFFFAOYSA-N
InChI
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
Names and Synonyms
- Azaperone Common Name
- 1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone Synonym
- 1-Butanone, 1-(4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]- Synonym
- Butyrophenone, 4′-fluoro-4-[4-(2-pyridyl)-1-piperazinyl]- Synonym
- 4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone Synonym
- Azaperone Synonym
- Fluoperidol Synonym
- Stresnil Synonym
- R-1929 Synonym
- Suicalm Synonym
- NSC 170976 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.40 g/mol | CAS Common Chemistry |
| 327.403 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCCN2CCN(C3=NC=CC=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XTKDAFGWCDAMPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-75 °C | CAS Common Chemistry |
| Name | Azaperone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.440000000000005 Ų | RDKit |
| 36.44 Ų | RDKit | |
| 35.45 Ų | chempirical lib | |
| LogP | 3.0058000000000016 | RDKit |
| 3.0058 | RDKit | |
| Molar Refractivity | 92.85450000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 327.174690544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 327.40 g/mol. Edit any field — others recompute live.
