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Flecainide
CAS: 54143-55-4 | C17H20F6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54143-55-4
Molecular Formula:
C17H20F6N2O3
Molecular Mass:
414.35 g/mol
Names and Synonyms:
Flecainide
Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-
N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
Flecainide
(±)-Flecainide
Flecaine
Identifiers:
SMILES:
OC(=NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChI:
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
Key Properties
Melting Point
145-147 °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 | 414.35 g/mol | CAS Common Chemistry |
| 414.34600000000006 g/mol | RDKit | |
| 414.13781181999997 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1NCCCC1)C2=CC(OCC(F)(F)F)=CC=C2OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=DJBNUMBKLMJRSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | Flecainide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08000000000001 Ų | RDKit |
| LogP | 4.015500000000003 | RDKit |
| Molar Refractivity | 89.21650000000007 | RDKit |
