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Molecule
4-Fluoro-2-Methyl-1-(1-Methylethyl)-6-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Benzimidazole
CAS: 1231930-37-2 · C17H24BFN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1231930-37-2
- Molecular Formula
- C17H24BFN2O2
- Molecular Mass
- 318.20 g/mol
Identifiers
CAS Registry Number
1231930-37-2
SMILES
Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C
InChI Key
HUSPISQCNSLJSR-UHFFFAOYSA-N
InChI
InChI=1S/C17H24BFN2O2/c1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3
Names and Synonyms
- 4-Fluoro-2-Methyl-1-(1-Methylethyl)-6-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 4-fluoro-2-methyl-1-(1-methylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 4-Fluoro-2-methyl-1-(1-methylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole Synonym
- 4-Fluoro-1-isopropyl-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.20 g/mol | CAS Common Chemistry |
| 318.201 g/mol | RDKit | |
| 318.199 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC(=CC2=C1N=C(N2C(C)C)C)B3OC(C)(C)C(O3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H24BFN2O2/c1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUSPISQCNSLJSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-methyl-1-(1-methylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| 33.83 Ų | chempirical lib | |
| LogP | 3.363920000000002 | RDKit |
| 3.3639 | RDKit | |
| Molar Refractivity | 90.52900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 318.191486628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 318.20 g/mol. Edit any field — others recompute live.
