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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
Names and Synonyms:
Roflumilast
Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-
3-(Cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
Roflumilast
BYK 20869
BY 217
B 9302-107
Daxas
Daliresp
ARQ 151
Libertek
Identifiers:
SMILES:
O=C(N=c1c(Cl)c[nH]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
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)
Key Properties
Melting Point
157-157.5 °C
CAS Common Chemistry
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 |
|---|
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 | 403.21 g/mol | CAS Common Chemistry |
| 403.21200000000016 g/mol | RDKit | |
| 402.03495410799997 g/mol | RDKit | |
| 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 |
| LogP | 4.452800000000002 | RDKit |
| Molar Refractivity | 91.99920000000003 | RDKit |
