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Molecule
Difloxacin
CAS: 98106-17-3 · C21H19F2N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98106-17-3
- Molecular Formula
- C21H19F2N3O3
- Molecular Mass
- 399.40 g/mol
Identifiers
CAS Registry Number
98106-17-3
SMILES
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
InChI Key
NOCJXYPHIIZEHN-UHFFFAOYSA-N
InChI
InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
Names and Synonyms
- Difloxacin Common Name
- 3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo- Synonym
- 6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid Synonym
- A 56619 Synonym
- Difloxacin Synonym
- Dicural Synonym
- Difluoxacin Synonym
- Pulsaflox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.40 g/mol | CAS Common Chemistry |
| 399.3970000000001 g/mol | RDKit | |
| 399.397 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC=C(F)C=C2)C3=CC(=C(F)C=C3C1=O)N4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=NOCJXYPHIIZEHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279-282 °C @ Solvent: Chloroform, Ethanol | CAS Common Chemistry |
| Name | Difloxacin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.78 Ų | RDKit |
| LogP | 2.7189000000000014 | RDKit |
| 2.7189 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 106.13030000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 399.139447908 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.
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MW = 399.40 g/mol. Edit any field — others recompute live.
