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Molecule
Terbinafine
CAS: 91161-71-6 · C21H25N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91161-71-6
- Molecular Formula
- C21H25N
- Molecular Mass
- 291.44 g/mol
Identifiers
CAS Registry Number
91161-71-6
SMILES
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChI Key
DOMXUEMWDBAQBQ-WEVVVXLNSA-N
InChI
InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
Names and Synonyms
- Terbinafine Synonym
- 1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl- Synonym
- 1-Naphthalenemethanamine, N-(6,6-dimethyl-2-hepten-4-ynyl)-N-methyl-, (E)- Synonym
- 1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-ynyl]-N-methyl- Synonym
- N-[(2E)-6,6-Dimethyl-2-hepten-4-yn-1-yl]-N-methyl-1-naphthalenemethanamine Synonym
- SF 86-327 Synonym
- Terbinafine Synonym
- Daskil Synonym
- Lamasil Synonym
- Eksifine Synonym
- Mycoterbin Synonym
- Fungoterbin Synonym
- YY 1084 Synonym
- Terbisil Synonym
- Terbinol Synonym
- TDT 067 Synonym
- Tebina Synonym
- DA 5505 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.44 g/mol | CAS Common Chemistry |
| 291.438 g/mol | RDKit | |
| Canonical SMILES | C(#CC(C)(C)C)C=CCN(C)CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=DOMXUEMWDBAQBQ-WEVVVXLNSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C | CAS Common Chemistry |
| Name | Terbinafine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.877300000000004 | RDKit |
| 4.8773 | RDKit | |
| 4.84 | chempirical lib | |
| Molar Refractivity | 96.65300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 291.1986998 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
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.
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MW = 291.44 g/mol. Edit any field — others recompute live.
