Back to Search
Molecule
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 Mass
- 131.09 g/mol
Identifiers
CAS Registry Number
675-11-6
SMILES
N=c1nc(F)cc(F)[nH]1
InChI Key
KJFMZGRMRFLJQR-UHFFFAOYSA-N
InChI
InChI=1S/C4H3F2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)
Names and Synonyms
- 4,6-Difluoro-2-Pyrimidinamine Synonym
- 2-Pyrimidinamine, 4,6-difluoro- Synonym
- Pyrimidine, 2-amino-4,6-difluoro- Synonym
- 4,6-Difluoro-2-pyrimidinamine Synonym
- 2-Amino-4,6-difluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.09 g/mol | CAS Common Chemistry |
| 131.085 g/mol | RDKit | |
| Canonical SMILES | FC=1N=C(N=C(F)C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KJFMZGRMRFLJQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C | CAS Common Chemistry |
| Name | 4,6-Difluoro-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.16737000000000007 | RDKit |
| 0.1674 | RDKit | |
| Molar Refractivity | 24.3584 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 131.029503536 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 = 131.09 g/mol. Edit any field — others recompute live.
