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Molecule
3-Fluoro-5-Trifluoromethylaniline
CAS: 454-67-1 · C7H5F4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 454-67-1
- Molecular Formula
- C7H5F4N
- Molecular Mass
- 179.12 g/mol
Identifiers
CAS Registry Number
454-67-1
SMILES
Nc1cc(F)cc(C(F)(F)F)c1
InChI Key
WQKQODZOQAFYPR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F4N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
Names and Synonyms
- 3-Fluoro-5-Trifluoromethylaniline Systematic Name
- Benzenamine, 3-fluoro-5-(trifluoromethyl)- Synonym
- 3-Fluoro-5-(trifluoromethyl)benzenamine Synonym
- 3-Fluoro-5-trifluoromethylaniline Synonym
- 3-Amino-5-fluorobenzotrifluoride Synonym
- (3-Fluoro-5-trifluoromethylphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.12 g/mol | CAS Common Chemistry |
| 179.11599999999999 g/mol | RDKit | |
| 179.116 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(N)C=C(C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F4N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQKQODZOQAFYPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-trifluoromethylaniline | 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 | 2.4267000000000003 | RDKit |
| 2.4267 | RDKit | |
| 2.46 | chempirical lib | |
| Molar Refractivity | 35.81440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 179.03581204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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.
External Resources
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MW = 179.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F4N.
