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Molecule
Benzonitrile, 4-[4-(Dimethylamino)-1-(4-Fluorophenyl)-1-Hydroxybutyl]-3-(Hydroxymethyl)-, Hydrobromide (1:1)
CAS: 103146-26-5 · C20H24BrFN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103146-26-5
- Molecular Formula
- C20H24BrFN2O2
- Molecular Mass
- 423.33 g/mol
Identifiers
CAS Registry Number
103146-26-5
SMILES
Br.CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChI Key
RVGFHORHCHHPCZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
Names and Synonyms
- Benzonitrile, 4-[4-(Dimethylamino)-1-(4-Fluorophenyl)-1-Hydroxybutyl]-3-(Hydroxymethyl)-, Hydrobromide (1:1) Synonym
- Benzonitrile, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, hydrobromide (1:1) Synonym
- Benzonitrile, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, monohydrobromide Synonym
- 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.33 g/mol | CAS Common Chemistry |
| 423.32600000000014 g/mol | RDKit | |
| 423.326 g/mol | RDKit | |
| Canonical SMILES | Br.N#CC1=CC=C(C(=C1)CO)C(O)(C2=CC=C(F)C=C2)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RVGFHORHCHHPCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzonitrile, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.49 Ų | RDKit |
| LogP | 3.345280000000003 | RDKit |
| 3.3453 | RDKit | |
| Molar Refractivity | 104.58860000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 422.100518328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 423.33 g/mol. Edit any field — others recompute live.
