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Efinaconazole
CAS: 164650-44-6 | C18H22F2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
164650-44-6
Molecular Formula:
C18H22F2N4O
Molecular Mass:
348.40 g/mol
Names and Synonyms:
Efinaconazole
1-Piperidineethanol, α-(2,4-difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-, (αR,βR)-
1-Piperidineethanol, α-(2,4-difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-, [R-(R*,R*)]-
(αR,βR)-α-(2,4-Difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol
KP 103 (pharmaceutical)
KP 103
Efinaconazole
Jublia
(2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(4H-1,3,4-triazol-4-yl)butan-2-ol
Identifiers:
SMILES:
C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChI:
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1
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 |
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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 | 348.40 g/mol | CAS Common Chemistry |
| 348.3970000000001 g/mol | RDKit | |
| 348.176167764 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(N3CCC(=C)CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NFEZZTICAUWDHU-RDTXWAMCSA-N | CAS Common Chemistry |
| Name | Efinaconazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.18 Ų | RDKit |
| LogP | 2.4846000000000004 | RDKit |
| Molar Refractivity | 89.68580000000003 | RDKit |
