Back to Search
7-Bromo-5-(Trifluoromethyl)-1H-Benzimidazole-2-Propanol
CAS: 175135-16-7 | C11H10BrF3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175135-16-7
Molecular Formula:
C11H10BrF3N2O
Molecular Mass:
323.11 g/mol
Names and Synonyms:
7-Bromo-5-(Trifluoromethyl)-1H-Benzimidazole-2-Propanol
1H-Benzimidazole-2-propanol, 7-bromo-5-(trifluoromethyl)-
1H-Benzimidazole-2-propanol, 4-bromo-6-(trifluoromethyl)-
7-Bromo-5-(trifluoromethyl)-1H-benzimidazole-2-propanol
Identifiers:
SMILES:
OCCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1
InChI:
InChI=1S/C11H10BrF3N2O/c12-7-4-6(11(13,14)15)5-8-10(7)17-9(16-8)2-1-3-18/h4-5,18H,1-3H2,(H,16,17)
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 | 323.11 g/mol | CAS Common Chemistry |
| 323.11199999999997 g/mol | RDKit | |
| 321.99285970000005 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=C(Br)C=2N=C(NC2C1)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H10BrF3N2O/c12-7-4-6(11(13,14)15)5-8-10(7)17-9(16-8)2-1-3-18/h4-5,18H,1-3H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MBIDMDLISUPTFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromo-5-(trifluoromethyl)-1H-benzimidazole-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| LogP | 3.2691000000000017 | RDKit |
| Molar Refractivity | 64.20250000000003 | RDKit |
