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Molecule
4-Fluoro-2-(Trifluoromethyl)Aniline
CAS: 393-39-5 · C7H5F4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 393-39-5
- Molecular Formula
- C7H5F4N
- Molecular Mass
- 179.12 g/mol
Identifiers
CAS Registry Number
393-39-5
SMILES
Nc1ccc(F)cc1C(F)(F)F
InChI Key
LRCQLCWUUBSUOY-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
Names and Synonyms
- 4-Fluoro-2-(Trifluoromethyl)Aniline Synonym
- Benzenamine, 4-fluoro-2-(trifluoromethyl)- Synonym
- o-Toluidine, α,α,α,4-tetrafluoro- Synonym
- 4-Fluoro-2-(trifluoromethyl)benzenamine Synonym
- 4-Fluoro-2-(trifluoromethyl)aniline Synonym
- 2-(Trifluoromethyl)-4-fluoroaniline Synonym
- 2-Amino-5-fluorobenzotrifluoride Synonym
- α,α,α,4-Tetrafluoro-2-methylaniline Synonym
- NSC 10325 Synonym
- (4-Fluoro-2-trifluoromethylphenyl)amine Synonym
- α,α,α,4-Tetrafluoro-2-toluidine 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 | FC1=CC=C(N)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LRCQLCWUUBSUOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-(trifluoromethyl)aniline | 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 |
| Boiling Point | 70-72 °C @ 17.5 Torr | CAS Common Chemistry |
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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| 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.
