Back to Search
Molecule
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
Identifiers
CAS Registry Number
54143-55-4
SMILES
OC(=NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChI Key
DJBNUMBKLMJRSA-UHFFFAOYSA-N
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)
Names and Synonyms
- Flecainide Common Name
- Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)- Synonym
- N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide Synonym
- Flecainide Synonym
- (±)-Flecainide Synonym
- Flecaine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.35 g/mol | CAS Common Chemistry |
| 414.34600000000006 g/mol | RDKit | |
| 414.346 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 |
| 63.08 Ų | RDKit | |
| LogP | 4.015500000000003 | RDKit |
| 4.0155 | RDKit | |
| Molar Refractivity | 89.21650000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 414.13781181999997 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 = 414.35 g/mol. Edit any field — others recompute live.
