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Molecule
5-(Trifluoromethyl)Uracil
CAS: 54-20-6 · C5H3F3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-20-6
- Molecular Formula
- C5H3F3N2O2
- Molecular Mass
- 180.09 g/mol
Identifiers
CAS Registry Number
54-20-6
SMILES
Oc1ncc(C(F)(F)F)c(O)n1
InChI Key
LMNPKIOZMGYQIU-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
Names and Synonyms
- 5-(Trifluoromethyl)Uracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)- Synonym
- Uracil, 5-(trifluoromethyl)- Synonym
- 5-(Trifluoromethyl)-2,4(1H,3H)-pyrimidinedione Synonym
- Trifluorothymine Synonym
- 5-(Trifluoromethyl)uracil Synonym
- NSC 73757 Synonym
- 5-Trifluoromethyl-1H-pyrimidine-2,4-dione Synonym
- 5-(Trifluoromethyl)pyrimidine-2,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.09 g/mol | CAS Common Chemistry |
| 180.085 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C(=O)N1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LMNPKIOZMGYQIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316 °C | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)uracil | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.9065999999999999 | RDKit |
| 0.9066 | RDKit | |
| Molar Refractivity | 30.3636 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 180.014661996 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
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MW = 180.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3F3N2O2.
