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Molecule
Fluanisone
CAS: 1480-19-9 · C21H25FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1480-19-9
- Molecular Formula
- C21H25FN2O2
- Molecular Mass
- 356.44 g/mol
Identifiers
CAS Registry Number
1480-19-9
SMILES
COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChI Key
IRYFCWPNDIUQOW-UHFFFAOYSA-N
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
Names and Synonyms
- Fluanisone Common Name
- 1-Butanone, 1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]- Synonym
- Butyrophenone, 4′-fluoro-4-[4-(o-methoxyphenyl)-1-piperazinyl]- Synonym
- 1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-butanone Synonym
- R 2028 Synonym
- R 2167 Synonym
- Fluanisone Synonym
- 4′-Fluoro-4-[4-(o-methoxyphenyl)-1-piperazinyl]butyrophenone Synonym
- Haloanisone Synonym
- 4-[4-(o-Methoxyphenyl)-1-piperazinyl]-p-fluorobutyrophenone Synonym
- Sedalande Synonym
- Fluanison Synonym
- p-Fluoro-γ-[4-(o-methoxyphenyl)-1-piperazinyl]butyrophenone Synonym
- γ-(4-o-Methoxyphenylpiperazino)-4-fluorobutyrophenone Synonym
- Anti-Pica Synonym
- Haloanison Synonym
- 2028 MD Synonym
- MD 2028 Synonym
- NSC 170977 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.44 g/mol | CAS Common Chemistry |
| 356.44100000000003 g/mol | RDKit | |
| 356.441 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 |
| 32.32 Ų | chempirical lib | |
| LogP | 3.6194000000000024 | RDKit |
| 3.6194 | RDKit | |
| Molar Refractivity | 101.61150000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 356.19000626 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 356.44 g/mol. Edit any field — others recompute live.
