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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
Names and Synonyms:
Azaperone
1-Butanone, 1-(4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-
Butyrophenone, 4′-fluoro-4-[4-(2-pyridyl)-1-piperazinyl]-
1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone
4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone
Azaperone
Fluoperidol
Stresnil
R-1929
Suicalm
NSC 170976
Identifiers:
SMILES:
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
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
Key Properties
Melting Point
73-75 °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 | 327.40 g/mol | CAS Common Chemistry |
| 327.403 g/mol | RDKit | |
| 327.174690544 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 |
| LogP | 3.0058000000000016 | RDKit |
| Molar Refractivity | 92.85450000000004 | RDKit |
