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Molecule
4-Bromo-2-Fluoro-5-(Trifluoromethyl)Benzenamine
CAS: 104460-70-0 · C7H4BrF4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104460-70-0
- Molecular Formula
- C7H4BrF4N
- Molecular Mass
- 258.01 g/mol
Identifiers
CAS Registry Number
104460-70-0
SMILES
Nc1cc(C(F)(F)F)c(Br)cc1F
InChI Key
UYVDMCXPDGRLEC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrF4N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2
Names and Synonyms
- 4-Bromo-2-Fluoro-5-(Trifluoromethyl)Benzenamine Systematic Name
- Benzenamine, 4-bromo-2-fluoro-5-(trifluoromethyl)- Synonym
- 4-Bromo-2-fluoro-5-(trifluoromethyl)benzenamine Synonym
- 4-Bromo-2-fluoro-5-(trifluoromethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.01 g/mol | CAS Common Chemistry |
| 258.012 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(=CC1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF4N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UYVDMCXPDGRLEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-fluoro-5-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.1892000000000005 | RDKit |
| 3.1892 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 43.514399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 256.946324108 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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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.
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MW = 258.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrF4N.
