Back to Search
Molecule
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
Identifiers
CAS Registry Number
123950-44-7
SMILES
Nc1cc(F)c(C(F)(F)F)c(F)c1
InChI Key
YJWFKYOOAXZKQA-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F5N/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2H,13H2
Names and Synonyms
- 3,5-Difluoro-4-(Trifluoromethyl)Benzenamine Systematic Name
- Benzenamine, 3,5-difluoro-4-(trifluoromethyl)- Synonym
- 3,5-Difluoro-4-(trifluoromethyl)benzenamine Synonym
- 2,6-Difluoro-4-aminobenzotrifluoride Synonym
- 3,5-Difluoro-4-trifluoromethylaniline Synonym
- 4-Amino-2,6-difluorobenzotrifluoride Synonym
- 3,5-Difluoro-4-trifluoromethyl-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.11 g/mol | CAS Common Chemistry |
| 197.106 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 |
| 2.5658 | RDKit | |
| 2.75 | chempirical lib | |
| Molar Refractivity | 35.772400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 197.026390228 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.
External Resources
Convert
Quick conversion
MW = 197.11 g/mol. Edit any field — others recompute live.
