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Fluconazole
CAS: 86386-73-4 | C13H12F2N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86386-73-4
Molecular Formula:
C13H12F2N6O
Molecular Mass:
306.28 g/mol
Names and Synonyms:
Fluconazole
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-
α-(2,4-Difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol
UK 49858
Fluconazole
Diflucan
Flucostat
Biozolene
Elazor
Triflucan
Flusol
Zoltec
Flunazol
Flumycon
Fluzon
Difluconazole
Fluconal
1-(2,4-Difluorophenyl)-1,1-bis[(1H-1,2,4-triazol-1-yl)methyl]methanol
Triconal
Zocon
Flucan
Fungicon
Fungican
Alkanazole
Flutec
2-(2,4-Difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-propan-2-ol
Floroxan
2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
Identifiers:
SMILES:
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
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
Key Properties
Melting Point
138-140 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.28 g/mol | CAS Common Chemistry |
| 306.276 g/mol | RDKit | |
| 306.10406544399996 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.64999999999999 Ų | RDKit |
| LogP | 0.7357999999999993 | RDKit |
| Molar Refractivity | 70.29880000000001 | RDKit |
