Back to Search
Molecule
4-(Trifluoromethyl)Aniline
CAS: 455-14-1 · C7H6F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 455-14-1
- Molecular Formula
- C7H6F3N
- Molecular Mass
- 161.13 g/mol
Identifiers
CAS Registry Number
455-14-1
SMILES
Nc1ccc(C(F)(F)F)cc1
InChI Key
ODGIMMLDVSWADK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
Names and Synonyms
- 4-(Trifluoromethyl)Aniline Systematic Name
- Benzenamine, 4-(trifluoromethyl)- Synonym
- p-Toluidine, α,α,α-trifluoro- Synonym
- 4-(Trifluoromethyl)benzenamine Synonym
- p-Aminobenzotrifluoride Synonym
- p-(Trifluoromethyl)aniline Synonym
- α,α,α-Trifluoro-p-toluidine Synonym
- p-Amino-α,α,α-trifluorotoluene Synonym
- 4-(Trifluoromethyl)aniline Synonym
- 4-Aminobenzotrifluoride Synonym
- 4-Amino-α,α,α-benzotrifluoride Synonym
- (4-(Trifluoromethyl)phenyl)amine Synonym
- NSC 10337 Synonym
- p-Trifluoromethylphenylamine Synonym
- 1-Amino-4-(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.13 g/mol | CAS Common Chemistry |
| 161.12600000000003 g/mol | RDKit | |
| 161.126 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.283 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Boiling Point | 117.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODGIMMLDVSWADK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2876000000000003 | RDKit |
| 2.2876 | RDKit | |
| 2.17 | chempirical lib | |
| Molar Refractivity | 35.856400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 161.045233852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 161.13 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3N.
