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Molecule
2-(Difluoromethyl)-1-(4,6-Di-4-Morpholinyl-1,3,5-Triazin-2-Yl)-1H-Benzimidazole
CAS: 475110-96-4 · C19H21F2N7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475110-96-4
- Molecular Formula
- C19H21F2N7O2
- Molecular Mass
- 417.42 g/mol
Identifiers
CAS Registry Number
475110-96-4
SMILES
FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChI Key
HGVNLRPZOWWDKD-UHFFFAOYSA-N
InChI
InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
Names and Synonyms
- 2-(Difluoromethyl)-1-(4,6-Di-4-Morpholinyl-1,3,5-Triazin-2-Yl)-1H-Benzimidazole Synonym
- 1H-Benzimidazole, 2-(difluoromethyl)-1-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)- Synonym
- 2-(Difluoromethyl)-1-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)-1H-benzimidazole Synonym
- 2-(2-Difluoromethylbenzimidazol-1-yl)-4,6-bis(morpholino)-1,3,5-triazine Synonym
- ZSTK 474 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.42 g/mol | CAS Common Chemistry |
| 417.4200000000003 g/mol | RDKit | |
| Canonical SMILES | FC(F)C1=NC=2C=CC=CC2N1C=3N=C(N=C(N3)N4CCOCC4)N5CCOCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HGVNLRPZOWWDKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-219 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-(Difluoromethyl)-1-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.43 Ų | RDKit |
| 76.93 Ų | chempirical lib | |
| LogP | 1.8212999999999995 | RDKit |
| 1.8213 | RDKit | |
| 1.65 | chempirical lib | |
| Molar Refractivity | 105.47600000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 417.1724793520001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 417.42 g/mol. Edit any field — others recompute live.
