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Molecule
5-Amino-2-(Trifluoromethyl)Benzimidazole
CAS: 3671-66-7 · C8H6F3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3671-66-7
- Molecular Formula
- C8H6F3N3
- Molecular Mass
- 201.15 g/mol
Identifiers
CAS Registry Number
3671-66-7
SMILES
Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChI Key
CKEKFQLHCAZGSP-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Amino-2-(Trifluoromethyl)Benzimidazole Systematic Name
- 1H-Benzimidazol-6-amine, 2-(trifluoromethyl)- Synonym
- Benzimidazole, 5-amino-2-(trifluoromethyl)- Synonym
- 1H-Benzimidazol-5-amine, 2-(trifluoromethyl)- Synonym
- Benzimidazole, 5(or 6)-amino-2-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)-1H-benzimidazol-6-amine Synonym
- 5-Amino-2-(trifluoromethyl)benzimidazole Synonym
- 5-Amino-2-trifluoromethyl-1H-benzimidazole Synonym
- 2-Trifluoromethyl-1H-benzoimidazole-5-amine Synonym
- 2-Trifluoromethyl-1H-benzimidazol-5-ylamine Synonym
- 2-(Trifluoromethyl)-3H-benzo[d]imidazol-5-amine Synonym
- 2-(Trifluoromethyl)-1H-1,3-benzodiazol-5-amine Synonym
- 2-(Trifluoromethyl)-3H-benzimidazol-5-amine Synonym
- 2-(Trifluoromethyl)-1H-1,3-benzodiazol-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.15 g/mol | CAS Common Chemistry |
| 201.151 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| 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 |
| Molar Refractivity | 45.508100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 201.051381852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 201.15 g/mol. Edit any field — others recompute live.
