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Benperidol
CAS: 2062-84-2 | C22H24FN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2062-84-2
Molecular Formula:
C22H24FN3O2
Molecular Mass:
381.45 g/mol
Names and Synonyms:
Benperidol
2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-
2-Benzimidazolinone, 1-[1-[3-(p-fluorobenzoyl)propyl]-4-piperidyl]-
1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
McN-JR 4584
Benperidol
Benzoperidol
Benzperidol
1-[1-[3-(p-Fluorobenzoyl)propyl]-4-piperidyl]-2-benzimidazolinone
1-(1-[4-(p-Fluorophenyl)-4-oxobutyl]piperidin-4-yl)-2-benzimidazolinone
Glianimon
Anquil
CB 8089
Frenactyl
R 4584
R 4730
Frenactil
NSC 170982
Benguil
Identifiers:
SMILES:
O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1
InChI:
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
Key Properties
Melting Point
170-171.8 °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 | 381.45 g/mol | CAS Common Chemistry |
| 381.4510000000002 g/mol | RDKit | |
| 381.18525522799996 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2N1C3CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28) | CAS Common Chemistry |
| InChI Key | InChIKey=FEBOTPHFXYHVPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171.8 °C | CAS Common Chemistry |
| Name | Benperidol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 58.36 Ų | RDKit |
| LogP | 4.181000000000004 | RDKit |
| Molar Refractivity | 106.07330000000005 | RDKit |
