- 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
- InChI Key
- RFHAOTPXVQNOHP-UHFFFAOYSA-N
- Formula
- C13H12F2N6O
- SMILES
-
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)
cc1F - Molecular Weight1
- 306.28
- Other Names
-
- 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8546 | Relay (1.0) Calculated Property | |
| ΔfG° | 218.67 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -10.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 134.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.80; -1.80] |
|
|
| log10WS | -1.80 | Aq. Solubility Prediction | |
| log10WS | -1.80 | Estimated Solubility | |
| logPoct/wat | 0.736 | Crippen Calculated Property | |
| McVol | 200.640 | ml/mol | McGowan Calculated Property |
| Pc | 3139.67 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 648.18 | K | Relay (1.0) Calculated Property |
| Tc | 999.11 | K | Relay (1.0) Calculated Property |
| Tfus | 390.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.772 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to fluconazole.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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