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Molecule
Roflumilast
CAS: 162401-32-3 · C17H14Cl2F2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 162401-32-3
- Molecular Formula
- C17H14Cl2F2N2O3
- Molecular Mass
- 403.21 g/mol
Identifiers
CAS Registry Number
162401-32-3
SMILES
O=C(N=c1c(Cl)c[nH]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChI Key
MNDBXUUTURYVHR-UHFFFAOYSA-N
InChI
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
Names and Synonyms
- Roflumilast Synonym
- Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)- Synonym
- 3-(Cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide Synonym
- Roflumilast Synonym
- BYK 20869 Synonym
- BY 217 Synonym
- B 9302-107 Synonym
- Daxas Synonym
- Daliresp Synonym
- ARQ 151 Synonym
- Libertek Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.21 g/mol | CAS Common Chemistry |
| 403.21200000000016 g/mol | RDKit | |
| 403.212 g/mol | RDKit | |
| 403.206 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(Cl)=CN=CC1Cl)C2=CC=C(OC(F)F)C(OCC3CC3)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=MNDBXUUTURYVHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-157.5 °C | CAS Common Chemistry |
| Name | Roflumilast | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.68000000000001 Ų | RDKit |
| 63.68 Ų | RDKit | |
| 59.89 Ų | chempirical lib | |
| LogP | 4.452800000000002 | RDKit |
| 4.4528 | RDKit | |
| Molar Refractivity | 91.99920000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 402.03495410799997 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 = 403.21 g/mol. Edit any field — others recompute live.
