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4-(Trifluoromethoxy)Benzylamine
CAS: 93919-56-3 | C8H8F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93919-56-3
Molecular Formula:
C8H8F3NO
Molecular Mass:
191.15 g/mol
Names and Synonyms:
4-(Trifluoromethoxy)Benzylamine
Benzenemethanamine, 4-(trifluoromethoxy)-
4-(Trifluoromethoxy)benzenemethanamine
4-(Trifluoromethoxy)benzylamine
((4-(Trifluoromethoxy)phenyl)methyl)amine
[4-(Trifluoromethoxy)phenyl]methanamine
p-Trifluoromethoxybenzylamine
Identifiers:
SMILES:
NCc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
Key Properties
Density
1.25 g/cm³
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 | 191.15 g/mol | CAS Common Chemistry |
| 191.152 g/mol | RDKit | |
| 191.055798536 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.252 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DBGROTRFYBSUTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)benzylamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.0439 | RDKit |
| Molar Refractivity | 41.01640000000001 | RDKit |
