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4-[(4-Fluorophenyl)Amino]-4-Oxo-2-Butenoic Acid
CAS: 60252-79-1 | C10H8FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60252-79-1
Molecular Formula:
C10H8FNO3
Molecular Mass:
209.18 g/mol
Names and Synonyms:
4-[(4-Fluorophenyl)Amino]-4-Oxo-2-Butenoic Acid
2-Butenoic acid, 4-[(4-fluorophenyl)amino]-4-oxo-
4-[(4-Fluorophenyl)amino]-4-oxo-2-butenoic acid
Identifiers:
SMILES:
O=C(O)C=CC(=O)Nc1ccc(F)cc1
InChI:
InChI=1S/C10H8FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
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 | 209.18 g/mol | CAS Common Chemistry |
| 209.17600000000002 g/mol | RDKit | |
| 209.048821336 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)NC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=NRDZVHHPNZDWRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(4-Fluorophenyl)amino]-4-oxo-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.39999999999999 Ų | RDKit |
| LogP | 1.4049999999999998 | RDKit |
| Molar Refractivity | 51.80550000000001 | RDKit |
