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4,6-Difluoro-2-Pyrimidinamine
CAS: 675-11-6 | C4H3F2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
675-11-6
Molecular Formula:
C4H3F2N3
Molecular Weight:
131.085 g/mol
Names and Synonyms:
4,6-Difluoro-2-Pyrimidinamine
2-Pyrimidinamine, 4,6-difluoro-
Pyrimidine, 2-amino-4,6-difluoro-
4,6-Difluoro-2-pyrimidinamine
2-Amino-4,6-difluoropyrimidine
Identifiers:
SMILES:
N=c1nc(F)cc(F)[nH]1
InChI:
InChI=1S/C4H3F2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)
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 | 131.09 g/mol | Legacy Database |
| cas-canonical-smile | FC=1N=C(N=C(F)C1)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H3F2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=KJFMZGRMRFLJQR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 214-216 °C None | Legacy Database |
| cas-name | 4,6-Difluoro-2-pyrimidinamine None | Legacy Database |
| LogP | 0.16737000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.085 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.029503536 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.3584 | RDKit |
