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Molecule
6-(2-Chloro-5-Fluoro-4-Pyrimidinyl)-4-Fluoro-2-Methyl-1-(1-Methylethyl)-1H-Benzimidazole
CAS: 1231930-42-9 · C15H13ClF2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1231930-42-9
- Molecular Formula
- C15H13ClF2N4
- Molecular Mass
- 322.75 g/mol
Identifiers
CAS Registry Number
1231930-42-9
SMILES
Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C
InChI Key
BDVDXNYOCBUMNP-UHFFFAOYSA-N
InChI
InChI=1S/C15H13ClF2N4/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13/h4-7H,1-3H3
Names and Synonyms
- 6-(2-Chloro-5-Fluoro-4-Pyrimidinyl)-4-Fluoro-2-Methyl-1-(1-Methylethyl)-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)- Synonym
- 6-(2-Chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazole Synonym
- 6-(2-Chloro-5-fluoropyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.75 g/mol | CAS Common Chemistry |
| 322.74600000000004 g/mol | RDKit | |
| 322.746 g/mol | RDKit | |
| 322.743 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=NC(Cl)=NC1C=2C=C(F)C=3N=C(N(C3C2)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13ClF2N4/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDVDXNYOCBUMNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(2-Chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 4.314220000000002 | RDKit |
| 4.3142 | RDKit | |
| Molar Refractivity | 80.80700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 322.079680536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 322.75 g/mol. Edit any field — others recompute live.
