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Molecule
(±)-Voriconazole
CAS: 188416-29-7 · C16H14F3N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 188416-29-7
- Molecular Formula
- C16H14F3N5O
- Molecular Mass
- 349.32 g/mol
Identifiers
CAS Registry Number
188416-29-7
SMILES
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChI Key
BCEHBSKCWLPMDN-YOHDCIQFNA-N
InChI
InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2
Names and Synonyms
- (±)-Voriconazole Common Name
- 4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, (αR,βS)-rel- Synonym
- 4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, (R*,S*)- Synonym
- rel-(αR,βS)-α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol Synonym
- (±)-Voriconazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.32 g/mol | CAS Common Chemistry |
| 349.31600000000003 g/mol | RDKit | |
| 349.316 g/mol | RDKit | |
| 350.324 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(C=3N=CN=CC3F)C | CAS Common Chemistry |
| InChI | InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=BCEHBSKCWLPMDN-YOHDCIQFNA-N | CAS Common Chemistry |
| Name | (±)-Voriconazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.72 Ų | RDKit |
| 81.34 Ų | chempirical lib | |
| LogP | 2.1769 | RDKit |
| 2.03 | chempirical lib | |
| Molar Refractivity | 80.68180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 349.115044728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 349.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14F3N5O.
