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Molecule
Morniflumate
CAS: 65847-85-0 · C19H20F3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65847-85-0
- Molecular Formula
- C19H20F3N3O3
- Molecular Mass
- 395.38 g/mol
Identifiers
CAS Registry Number
65847-85-0
SMILES
O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChI Key
LDXSPUSKBDTEKA-UHFFFAOYSA-N
InChI
InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)
Names and Synonyms
- Morniflumate Synonym
- 3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(4-morpholinyl)ethyl ester Synonym
- Morniflumate Synonym
- 2-[3-(Trifluoromethyl)anilino]nicotinic acid 2-morpholinoethyl ester Synonym
- Niflumic acid β-morpholinoethyl ester Synonym
- Flomax Synonym
- UP 164 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.38 g/mol | CAS Common Chemistry |
| 395.3810000000001 g/mol | RDKit | |
| 395.381 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN1CCOCC1)C2=CC=CN=C2NC3=CC=CC(=C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=LDXSPUSKBDTEKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Morniflumate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.69 Ų | RDKit |
| 62.93 Ų | chempirical lib | |
| LogP | 3.333000000000001 | RDKit |
| 3.333 | RDKit | |
| 3.46 | chempirical lib | |
| Molar Refractivity | 96.50520000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 395.14567616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 395.38 g/mol. Edit any field — others recompute live.
