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Flibanserin
CAS: 167933-07-5 | C20H21F3N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
167933-07-5
Molecular Formula:
C20H21F3N4O
Molecular Mass:
390.41 g/mol
Names and Synonyms:
Flibanserin
2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-
1,3-Dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-2H-benzimidazol-2-one
BIMT 17
Flibanserin
BIMT 17BS
Addyi
1-(2-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl)-1,3-dihydro-2H-benzimidazol-2-one
Identifiers:
SMILES:
Oc1nc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChI:
InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
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 | 390.41 g/mol | CAS Common Chemistry |
| 390.40900000000005 g/mol | RDKit | |
| 390.16674595200004 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2N1CCN3CCN(C4=CC=CC(=C4)C(F)(F)F)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) | CAS Common Chemistry |
| InChI Key | InChIKey=PPRRDFIXUUSXRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Flibanserin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 44.53000000000001 Ų | RDKit |
| LogP | 3.582900000000002 | RDKit |
| Molar Refractivity | 101.49480000000004 | RDKit |
