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Molecule
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
Identifiers
CAS Registry Number
2062-84-2
SMILES
O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1
InChI Key
FEBOTPHFXYHVPL-UHFFFAOYSA-N
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)
Names and Synonyms
- Benperidol Synonym
- 2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro- Synonym
- 2-Benzimidazolinone, 1-[1-[3-(p-fluorobenzoyl)propyl]-4-piperidyl]- Synonym
- 1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one Synonym
- McN-JR 4584 Synonym
- Benperidol Synonym
- Benzoperidol Synonym
- Benzperidol Synonym
- 1-[1-[3-(p-Fluorobenzoyl)propyl]-4-piperidyl]-2-benzimidazolinone Synonym
- 1-(1-[4-(p-Fluorophenyl)-4-oxobutyl]piperidin-4-yl)-2-benzimidazolinone Synonym
- Glianimon Synonym
- Anquil Synonym
- CB 8089 Synonym
- Frenactyl Synonym
- R 4584 Synonym
- R 4730 Synonym
- Frenactil Synonym
- NSC 170982 Synonym
- Benguil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.45 g/mol | CAS Common Chemistry |
| 381.4510000000002 g/mol | RDKit | |
| 381.451 g/mol | RDKit | |
| 382.459 g/mol | chempirical lib | |
| 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 |
| 4 | 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 |
| 4.181 | RDKit | |
| 3.91 | chempirical lib | |
| Molar Refractivity | 106.07330000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 381.18525522799996 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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140
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100
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40
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 = 381.45 g/mol. Edit any field — others recompute live.
