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Molecule
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
Identifiers
CAS Registry Number
194798-83-9
SMILES
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChI Key
GHJWNRRCRIGGIO-UHFFFAOYSA-N
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)
Names and Synonyms
- Fosfluconazole Common Name
- 1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, 1-(dihydrogen phosphate) Synonym
- 1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, dihydrogen phosphate (ester) Synonym
- Fosfluconazole Synonym
- Prodif Synonym
- 2-(2,4-Difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-yl dihydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.26 g/mol | CAS Common Chemistry |
| 386.25500000000005 g/mol | RDKit | |
| 386.255 g/mol | RDKit | |
| 388.271 g/mol | chempirical lib | |
| 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 |
| 6 | 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 |
| 0.8528 | RDKit | |
| Molar Refractivity | 81.20910000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 386.07039596600004 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 |
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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 = 386.26 g/mol. Edit any field — others recompute live.
