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Molecule
Flubendazole
CAS: 31430-15-6 · C16H12FN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31430-15-6
- Molecular Formula
- C16H12FN3O3
- Molecular Mass
- 313.29 g/mol
Identifiers
CAS Registry Number
31430-15-6
SMILES
COC(O)=Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1
InChI Key
CPEUVMUXAHMANV-UHFFFAOYSA-N
InChI
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
Names and Synonyms
- Flubendazole Synonym
- Carbamic acid, N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- 2-Benzimidazolecarbamic acid, 5-(p-fluorobenzoyl)-, methyl ester Synonym
- Carbamic acid, [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Flubendazole Synonym
- R 17899 Synonym
- Methyl (5-p-fluorobenzoyl-2-benzimidazolyl)carbamate Synonym
- Flubenol Synonym
- Fluvermal Synonym
- R 17889 Synonym
- Flumoxane Synonym
- Flumoxal Synonym
- NSC 313680 Synonym
- Flubenvet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.29 g/mol | CAS Common Chemistry |
| 313.288 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(=CC2N1)C(=O)C3=CC=C(F)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=CPEUVMUXAHMANV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | Flubendazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.57 Ų | RDKit |
| 83.28 Ų | chempirical lib | |
| LogP | 3.124900000000001 | RDKit |
| 3.1249 | RDKit | |
| Molar Refractivity | 82.65900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 313.08626946400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 313.29 g/mol. Edit any field — others recompute live.
