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Molecule
6-Bromo-4-Fluoro-2-Methyl-1-(1-Methylethyl)-1H-Benzimidazole
CAS: 1231930-33-8 · C11H12BrFN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1231930-33-8
- Molecular Formula
- C11H12BrFN2
- Molecular Mass
- 271.13 g/mol
Identifiers
CAS Registry Number
1231930-33-8
SMILES
Cc1nc2c(F)cc(Br)cc2n1C(C)C
InChI Key
SJQZRZLUEGCXFN-UHFFFAOYSA-N
InChI
InChI=1S/C11H12BrFN2/c1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h4-6H,1-3H3
Names and Synonyms
- 6-Bromo-4-Fluoro-2-Methyl-1-(1-Methylethyl)-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 6-bromo-4-fluoro-2-methyl-1-(1-methylethyl)- Synonym
- 6-Bromo-4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazole Synonym
- 6-Bromo-4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.13 g/mol | CAS Common Chemistry |
| 271.133 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(Br)=CC2=C1N=C(N2C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12BrFN2/c1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJQZRZLUEGCXFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 3.8272200000000023 | RDKit |
| 3.8272 | RDKit | |
| Molar Refractivity | 62.51300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 270.01678870399996 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 |
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200 ppm
180
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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.
External Resources
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MW = 271.13 g/mol. Edit any field — others recompute live.
