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3,5-Difluorobenzylamine
CAS: 90390-27-5 | C7H7F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90390-27-5
Molecular Formula:
C7H7F2N
Molecular Mass:
143.14 g/mol
Names and Synonyms:
3,5-Difluorobenzylamine
Benzenemethanamine, 3,5-difluoro-
3,5-Difluorobenzenemethanamine
3,5-Difluorobenzylamine
[(3,5-Difluorophenyl)methyl]amine
(3,5-Difluorophenyl)methanamine
1-(3,5-Difluorophenyl)methanamine
Identifiers:
SMILES:
NCc1cc(F)cc(F)c1
InChI:
InChI=1S/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
Key Properties
Melting Point
261-262 °C @ Solvent: Dimethylformamide
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 | 143.14 g/mol | CAS Common Chemistry |
| 143.136 g/mol | RDKit | |
| 143.054655664 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C=C(C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VJNGGOMRUHYAMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261-262 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 3,5-Difluorobenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.4235 | RDKit |
| Molar Refractivity | 34.24940000000001 | RDKit |
