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Molecule
7-Bromo-5-(Trifluoromethyl)-1H-Benzimidazole-2-Propanol
CAS: 175135-16-7 · C11H10BrF3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175135-16-7
- Molecular Formula
- C11H10BrF3N2O
- Molecular Mass
- 323.11 g/mol
Identifiers
CAS Registry Number
175135-16-7
SMILES
OCCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1
InChI Key
MBIDMDLISUPTFB-UHFFFAOYSA-N
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)
Names and Synonyms
- 7-Bromo-5-(Trifluoromethyl)-1H-Benzimidazole-2-Propanol Synonym
- 1H-Benzimidazole-2-propanol, 7-bromo-5-(trifluoromethyl)- Synonym
- 1H-Benzimidazole-2-propanol, 4-bromo-6-(trifluoromethyl)- Synonym
- 7-Bromo-5-(trifluoromethyl)-1H-benzimidazole-2-propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.11 g/mol | CAS Common Chemistry |
| 323.11199999999997 g/mol | RDKit | |
| 323.112 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 |
| 48.91 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 3.2691000000000017 | RDKit |
| 3.2691 | RDKit | |
| 3.29 | chempirical lib | |
| Molar Refractivity | 64.20250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 321.99285970000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 323.11 g/mol. Edit any field — others recompute live.
