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5-Amino-2-(Trifluoromethyl)Benzimidazole
CAS: 3671-66-7 | C8H6F3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3671-66-7
Molecular Formula:
C8H6F3N3
Molecular Mass:
201.15 g/mol
Names and Synonyms:
5-Amino-2-(Trifluoromethyl)Benzimidazole
1H-Benzimidazol-6-amine, 2-(trifluoromethyl)-
Benzimidazole, 5-amino-2-(trifluoromethyl)-
1H-Benzimidazol-5-amine, 2-(trifluoromethyl)-
Benzimidazole, 5(or 6)-amino-2-(trifluoromethyl)-
2-(Trifluoromethyl)-1H-benzimidazol-6-amine
5-Amino-2-(trifluoromethyl)benzimidazole
5-Amino-2-trifluoromethyl-1H-benzimidazole
2-Trifluoromethyl-1H-benzoimidazole-5-amine
2-Trifluoromethyl-1H-benzimidazol-5-ylamine
2-(Trifluoromethyl)-3H-benzo[d]imidazol-5-amine
2-(Trifluoromethyl)-1H-1,3-benzodiazol-5-amine
2-(Trifluoromethyl)-3H-benzimidazol-5-amine
2-(Trifluoromethyl)-1H-1,3-benzodiazol-6-amine
Identifiers:
SMILES:
Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChI:
InChI=1S/C8H6F3N3/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7/h1-3H,12H2,(H,13,14)
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 | 201.15 g/mol | CAS Common Chemistry |
| 201.151 g/mol | RDKit | |
| 201.051381852 g/mol | RDKit | |
| 202.159 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NC=2C=C(N)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3N3/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7/h1-3H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CKEKFQLHCAZGSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-(trifluoromethyl)benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| 1 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
| 54.7 Ų | RDKit | |
| 50.38 Ų | chempirical lib | |
| LogP | 2.1639 | RDKit |
| 1.47 | chempirical lib | |
| Molar Refractivity | 45.508100000000006 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.25 | chempirical lib |
