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Flecainide Acetate
CAS: 54143-56-5 | C19H24F6N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54143-56-5
Molecular Formula:
C19H24F6N2O5
Molecular Mass:
474.40 g/mol
Names and Synonyms:
Flecainide Acetate
Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-, acetate (1:1)
Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-, monoacetate
R 818
Flecainide acetate
(±)-Flecainide acetate
Tambocor
2,5-Bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)benzamide acetate
Apocard
Ecrinal
Almarytm
R 818 (pharmaceutical)
Identifiers:
SMILES:
CC(=O)O.OC(=NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChI:
InChI=1S/C17H20F6N2O3.C2H4O2/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;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)
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 | 474.40 g/mol | CAS Common Chemistry |
| 474.3980000000001 g/mol | RDKit | |
| 474.158941188 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.O=C(NCC1NCCCC1)C2=CC(OCC(F)(F)F)=CC=C2OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C17H20F6N2O3.C2H4O2/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;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RKXNZRPQSOPPRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | Flecainide acetate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.38000000000001 Ų | RDKit |
| LogP | 4.106400000000003 | RDKit |
| Molar Refractivity | 102.52630000000006 | RDKit |
