Back to Search
3-(1,1,2,2-Tetrafluoroethoxy)Benzenamine
CAS: 831-75-4 | C8H7F4NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
831-75-4
Molecular Formula:
C8H7F4NO
Molecular Mass:
209.14 g/mol
Names and Synonyms:
3-(1,1,2,2-Tetrafluoroethoxy)Benzenamine
Benzenamine, 3-(1,1,2,2-tetrafluoroethoxy)-
m-Phenetidine, α,α,β,β-tetrafluoro-
3-(1,1,2,2-Tetrafluoroethoxy)benzenamine
3-(1,1,2,2-Tetrafluoroethoxy)aniline
m-(1,1,2,2-Tetrafluoroethoxy)aniline
Identifiers:
SMILES:
Nc1cccc(OC(F)(F)C(F)F)c1
InChI:
InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2
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 | 209.14 g/mol | CAS Common Chemistry |
| 209.142 g/mol | RDKit | |
| 209.046376724 g/mol | RDKit | |
| Canonical SMILES | FC(F)C(F)(F)OC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MWDPEBMCVXNSPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1,1,2,2-Tetrafluoroethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.5055000000000005 | RDKit |
| Molar Refractivity | 42.43340000000001 | RDKit |
