Back to Search
Molecule
Terfenadine
CAS: 50679-08-8 · C32H41NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50679-08-8
- Molecular Formula
- C32H41NO2
- Molecular Mass
- 471.69 g/mol
Identifiers
CAS Registry Number
50679-08-8
SMILES
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI Key
GUGOEEXESWIERI-UHFFFAOYSA-N
InChI
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
Names and Synonyms
- Terfenadine Synonym
- 1-Piperidinebutanol, α-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)- Synonym
- α-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol Synonym
- α-(p-tert-Butylphenyl)-4-(α-hydroxy-α-phenylbenzyl)-1-piperidinebutanol Synonym
- Terfenadine Synonym
- Teldane Synonym
- Seldane Synonym
- dl-Terfenadine Synonym
- (±)-Terfenadine Synonym
- Racemic terfenadine Synonym
- Histadin Synonym
- Triludan Synonym
- NSC 665802 Synonym
- MDL 9918 Synonym
- Nebralin Synonym
- Cyater Synonym
- Allerplus Synonym
- Terdin Synonym
- Ternadin Synonym
- Terfex Synonym
- Teldanex Synonym
- Histafen Synonym
- Terfinax Synonym
- 1-(4-tert-Butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.69 g/mol | CAS Common Chemistry |
| 471.6850000000001 g/mol | RDKit | |
| 471.685 g/mol | RDKit | |
| Canonical SMILES | OC(C1=CC=C(C=C1)C(C)(C)C)CCCN2CCC(CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.5-148.5 °C | CAS Common Chemistry |
| Name | Terfenadine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | 6.445800000000008 | RDKit |
| 6.4458 | RDKit | |
| Molar Refractivity | 144.38259999999983 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 471.31372955200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 471.69 g/mol. Edit any field — others recompute live.
