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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
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride (1:1)
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride
Fluoxetine hydrochloride
Lilly 110140
LY 110140
Prozac
(±)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propylamine hydrochloride
Adofen
Ansilan
Deproxin
Erocap
Fluctin
Fluctine
Affectine
Alzac 20
Flunil
Fluoxac
Fluoxeren
Fluoxil
Fluox-Puren
Flutin
Flutine
Fluxen
Fluxil
Fontex
Foxetin
Lorien
Lovan
Margrilan
Modipran
Neupax
Nopres
Nuzak
Oxedep
Pragmaten
Prizma
Proctin
Prodep
Prozac 20
Rowexetina
Sanzur
Sinzac
Zactin
Zepax
Fludac
Flufran
Reneuron
Sarafem
Profluzac
N-Methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine hydrochloride
Zedprex
Reconcile
Digassim
Nodepe
Fluxetyl
Pluzac
Salipax
Octozac
N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-phenylpropanamine hydrochloride
Flunirin
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.856800000000004 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 87.04670000000004 | RDKit |
