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Fosfluconazole
CAS: 194798-83-9 | C13H13F2N6O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
194798-83-9
Molecular Formula:
C13H13F2N6O4P
Molecular Mass:
386.26 g/mol
Names and Synonyms:
Fosfluconazole
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, 1-(dihydrogen phosphate)
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, dihydrogen phosphate (ester)
Fosfluconazole
Prodif
2-(2,4-Difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-yl dihydrogen phosphate
Identifiers:
SMILES:
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChI:
InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.26 g/mol | CAS Common Chemistry |
| 386.25500000000005 g/mol | RDKit | |
| 386.07039596600004 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)OC(C1=CC=C(F)C=C1F)(CN2N=CN=C2)CN3N=CN=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=GHJWNRRCRIGGIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fosfluconazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 128.18 Ų | RDKit |
| LogP | 0.8527999999999999 | RDKit |
| Molar Refractivity | 81.20910000000002 | RDKit |
