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Molecule
2-Bromo-3-(Trifluoromethyl)Benzenamine
CAS: 58458-10-9 · C7H5BrF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58458-10-9
- Molecular Formula
- C7H5BrF3N
- Molecular Mass
- 240.02 g/mol
Identifiers
CAS Registry Number
58458-10-9
SMILES
Nc1cccc(C(F)(F)F)c1Br
InChI Key
XIUJCAJFRWDEKE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
Names and Synonyms
- 2-Bromo-3-(Trifluoromethyl)Benzenamine Systematic Name
- Benzenamine, 2-bromo-3-(trifluoromethyl)- Synonym
- 2-Bromo-3-(trifluoromethyl)benzenamine Synonym
- 2-Bromo-3-(trifluoromethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.02 g/mol | CAS Common Chemistry |
| 240.022 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(N)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XIUJCAJFRWDEKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.0501000000000005 | RDKit |
| 3.0501 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 43.556400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 238.95574592 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 |
|---|
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 = 240.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF3N.
