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Fluanisone
CAS: 1480-19-9 | C21H25FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1480-19-9
Molecular Formula:
C21H25FN2O2
Molecular Mass:
356.44 g/mol
Names and Synonyms:
Fluanisone
1-Butanone, 1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-
Butyrophenone, 4′-fluoro-4-[4-(o-methoxyphenyl)-1-piperazinyl]-
1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-butanone
R 2028
R 2167
Fluanisone
4′-Fluoro-4-[4-(o-methoxyphenyl)-1-piperazinyl]butyrophenone
Haloanisone
4-[4-(o-Methoxyphenyl)-1-piperazinyl]-p-fluorobutyrophenone
Sedalande
Fluanison
p-Fluoro-γ-[4-(o-methoxyphenyl)-1-piperazinyl]butyrophenone
γ-(4-o-Methoxyphenylpiperazino)-4-fluorobutyrophenone
Anti-Pica
Haloanison
2028 MD
MD 2028
NSC 170977
Identifiers:
SMILES:
COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChI:
InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3
Key Properties
Melting Point
68 °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 | 356.44 g/mol | CAS Common Chemistry |
| 356.44100000000003 g/mol | RDKit | |
| 356.19000626 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCCN2CCN(C=3C=CC=CC3OC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRYFCWPNDIUQOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | Fluanisone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.78 Ų | RDKit |
| LogP | 3.6194000000000024 | RDKit |
| Molar Refractivity | 101.61150000000004 | RDKit |
