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Molecule
3-(1,1,2,2-Tetrafluoroethoxy)Benzenamine
CAS: 831-75-4 · C8H7F4NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 831-75-4
- Molecular Formula
- C8H7F4NO
- Molecular Mass
- 209.14 g/mol
Identifiers
CAS Registry Number
831-75-4
SMILES
Nc1cccc(OC(F)(F)C(F)F)c1
InChI Key
MWDPEBMCVXNSPL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2
Names and Synonyms
- 3-(1,1,2,2-Tetrafluoroethoxy)Benzenamine Synonym
- Benzenamine, 3-(1,1,2,2-tetrafluoroethoxy)- Synonym
- m-Phenetidine, α,α,β,β-tetrafluoro- Synonym
- 3-(1,1,2,2-Tetrafluoroethoxy)benzenamine Synonym
- 3-(1,1,2,2-Tetrafluoroethoxy)aniline Synonym
- m-(1,1,2,2-Tetrafluoroethoxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.14 g/mol | CAS Common Chemistry |
| 209.142 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 |
| 2.5055 | RDKit | |
| 2.56 | chempirical lib | |
| Molar Refractivity | 42.43340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 209.046376724 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.
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MW = 209.14 g/mol. Edit any field — others recompute live.
