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2-Methyl-4-[1,2,2,2-Tetrafluoro-1-(Trifluoromethyl)Ethyl]Benzenamine
CAS: 238098-26-5 | C10H8F7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
238098-26-5
Molecular Formula:
C10H8F7N
Molecular Mass:
275.17 g/mol
Names and Synonyms:
2-Methyl-4-[1,2,2,2-Tetrafluoro-1-(Trifluoromethyl)Ethyl]Benzenamine
Benzenamine, 2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-
2-Methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]benzenamine
2-Methyl-4-heptafluoroisopropylaniline
2-Methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]aniline
4-Heptafluoroisopropyl-2-methylaniline
2-Methyl-4-(perfluoropropan-2-yl)benzenamine
2-Methyl-4-(heptafluoropropan-2-yl)-aniline
Identifiers:
SMILES:
Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N
InChI:
InChI=1S/C10H8F7N/c1-5-4-6(2-3-7(5)18)8(11,9(12,13)14)10(15,16)17/h2-4H,18H2,1H3
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 | 275.17 g/mol | CAS Common Chemistry |
| 275.16700000000003 g/mol | RDKit | |
| 275.054496796 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(C1=CC=C(N)C(=C1)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F7N/c1-5-4-6(2-3-7(5)18)8(11,9(12,13)14)10(15,16)17/h2-4H,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QVAUOEHPYOFAQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.866620000000001 | RDKit |
| Molar Refractivity | 50.48740000000001 | RDKit |
