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3,5-Difluoro-4-(Trifluoromethyl)Benzenamine
CAS: 123950-44-7 | C7H4F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123950-44-7
Molecular Formula:
C7H4F5N
Molecular Mass:
197.11 g/mol
Names and Synonyms:
3,5-Difluoro-4-(Trifluoromethyl)Benzenamine
Benzenamine, 3,5-difluoro-4-(trifluoromethyl)-
3,5-Difluoro-4-(trifluoromethyl)benzenamine
2,6-Difluoro-4-aminobenzotrifluoride
3,5-Difluoro-4-trifluoromethylaniline
4-Amino-2,6-difluorobenzotrifluoride
3,5-Difluoro-4-trifluoromethyl-phenylamine
Identifiers:
SMILES:
Nc1cc(F)c(C(F)(F)F)c(F)c1
InChI:
InChI=1S/C7H4F5N/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2H,13H2
Key Properties
Melting Point
62 °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 | 197.11 g/mol | CAS Common Chemistry |
| 197.106 g/mol | RDKit | |
| 197.026390228 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(N)C=C(F)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F5N/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YJWFKYOOAXZKQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 3,5-Difluoro-4-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.5658000000000003 | RDKit |
| Molar Refractivity | 35.772400000000005 | RDKit |
