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2,6-Difluorobenzylamine
CAS: 69385-30-4 | C7H7F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69385-30-4
Molecular Formula:
C7H7F2N
Molecular Weight:
143.13599999999997 g/mol
Names and Synonyms:
2,6-Difluorobenzylamine
1-(2,6-Difluorophenyl)methanamine
(2,6-Difluorophenyl)methanamine
2,6-Difluorobenzylamine
2,6-Difluorobenzenemethanamine
Benzenemethanamine, 2,6-difluoro-
Identifiers:
SMILES:
NCc1c(F)cccc1F
InChI:
InChI=1S/C7H7F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.14 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(F)=C1CN None | Legacy Database |
| cas-inchi | InChI=1S/C7H7F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PQCUDKMMPTXMAL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,6-Difluorobenzylamine None | Legacy Database |
| LogP | 1.4235 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.13599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.054655664 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.24940000000001 | RDKit |
