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4-(Trifluoromethyl)Benzylamine
CAS: 3300-51-4 | C8H8F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3300-51-4
Molecular Formula:
C8H8F3N
Molecular Mass:
175.15 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Benzylamine
Benzenemethanamine, 4-(trifluoromethyl)-
Benzylamine, p-(trifluoromethyl)-
4-(Trifluoromethyl)benzenemethanamine
p-(Trifluoromethyl)benzylamine
4-(Trifluoromethyl)benzylamine
((4-(Trifluoromethyl)phenyl)methyl)amine
1-[4-(Trifluoromethyl)phenyl]methanamine
(4-Trifluoromethylphenyl)methanamine
1-(4-Trifluoromethylphenyl)methylamine
Identifiers:
SMILES:
NCc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
Key Properties
Boiling Point
114-120 °C
CAS Common Chemistry
Melting Point
43 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.15 g/mol | CAS Common Chemistry |
| 175.153 g/mol | RDKit | |
| 175.060883916 g/mol | RDKit | |
| Boiling Point | 114-120 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PRDBLLIPPDOICK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)benzylamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.1641000000000004 | RDKit |
| Molar Refractivity | 39.335400000000014 | RDKit |
