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Reconcile
CAS: 56296-78-7 | C17H19ClF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56296-78-7
Molecular Formula:
C17H19ClF3NO
Molecular Weight:
345.792 g/mol
Names and Synonyms:
Reconcile
Synonym
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride (1:1)
Synonym
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride
Synonym
Fluoxetine hydrochloride
Synonym
Lilly 110140
Synonym
LY 110140
Synonym
Prozac
Synonym
(±)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propylamine hydrochloride
Synonym
Adofen
Synonym
Ansilan
Synonym
Deproxin
Synonym
Erocap
Synonym
Fluctin
Synonym
Fluctine
Synonym
Affectine
Synonym
Alzac 20
Synonym
Flunil
Synonym
Fluoxac
Synonym
Fluoxeren
Synonym
Fluoxil
Synonym
Fluox-Puren
Synonym
Flutin
Synonym
Flutine
Synonym
Fluxen
Synonym
Fluxil
Synonym
Fontex
Synonym
Foxetin
Synonym
Lorien
Synonym
Lovan
Synonym
Margrilan
Synonym
Modipran
Synonym
Neupax
Synonym
Nopres
Synonym
Nuzak
Synonym
Oxedep
Synonym
Pragmaten
Synonym
Prizma
Synonym
Proctin
Synonym
Prodep
Synonym
Prozac 20
Synonym
Rowexetina
Synonym
Sanzur
Synonym
Sinzac
Synonym
Zactin
Synonym
Zepax
Synonym
Fludac
Synonym
Flufran
Synonym
Reneuron
Synonym
Sarafem
Synonym
Profluzac
Synonym
N-Methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine hydrochloride
Synonym
Zedprex
Synonym
Reconcile
Synonym
Digassim
Synonym
Nodepe
Synonym
Fluxetyl
Synonym
Pluzac
Synonym
Salipax
Synonym
Octozac
Synonym
N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-phenylpropanamine hydrochloride
Synonym
Flunirin
Synonym
Identifiers:
SMILES:
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChI:
InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 345.79 g/mol | Legacy Database |
| cas-canonical-smile | Cl.FC(F)(F)C1=CC=C(OC(C=2C=CC=CC2)CCNC)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=GIYXAJPCNFJEHY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 158.4-158.9 °C None | Legacy Database |
| cas-name | Reconcile None | Legacy Database |
| LogP | 4.856800000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 345.792 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 345.110726568 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 23 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 87.04670000000004 | RDKit |