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Molecule
Fluconazole
CAS: 86386-73-4 · C13H12F2N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86386-73-4
- Molecular Formula
- C13H12F2N6O
- Molecular Mass
- 306.28 g/mol
Identifiers
CAS Registry Number
86386-73-4
SMILES
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChI Key
RFHAOTPXVQNOHP-UHFFFAOYSA-N
InChI
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
Names and Synonyms
- Fluconazole Common Name
- 1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)- Synonym
- α-(2,4-Difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol Synonym
- UK 49858 Synonym
- Fluconazole Synonym
- Diflucan Synonym
- Flucostat Synonym
- Biozolene Synonym
- Elazor Synonym
- Triflucan Synonym
- Flusol Synonym
- Zoltec Synonym
- Flunazol Synonym
- Flumycon Synonym
- Fluzon Synonym
- Difluconazole Synonym
- Fluconal Synonym
- 1-(2,4-Difluorophenyl)-1,1-bis[(1H-1,2,4-triazol-1-yl)methyl]methanol Synonym
- Triconal Synonym
- Zocon Synonym
- Flucan Synonym
- Fungicon Synonym
- Fungican Synonym
- Alkanazole Synonym
- Flutec Synonym
- 2-(2,4-Difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-propan-2-ol Synonym
- Floroxan Synonym
- 2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.28 g/mol | CAS Common Chemistry |
| 306.276 g/mol | RDKit | |
| 308.292 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)CN3N=CN=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | Fluconazole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.64999999999999 Ų | RDKit |
| 81.65 Ų | RDKit | |
| LogP | 0.7357999999999993 | RDKit |
| 0.7358 | RDKit | |
| 0.69 | chempirical lib | |
| Molar Refractivity | 70.29880000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 306.10406544399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 306.28 g/mol. Edit any field — others recompute live.
