CAS 304693-64-9

1 2D Structure

CAS 304693-64-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

2.1.2 InChI

InChI=1S/C8H7F3N2O2/c1-2-15-6(14)5-3-12-7(13-4-5)8(9,10)11/h3-4H,2H2,1H3

2.1.3 InChI Key

LRUCUGOOQHJEQP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN=C(N=C1)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 304693-64-9

2. 5-pyrimidinecarboxylic Acid, 2-(trifluoromethyl)-, Ethyl Ester

3. Ethyl 2-trifluoromethylpyrimidine-5-carboxylate

4. Schembl346837

5. Dtxsid00620348

6. Bcp27305

7. Mfcd09754048

8. Zinc19615713

9. Akos005146370

10. Ab51523

11. Ss-5108

12. Db-001023

13. Am20090423

14. Cs-0042048

15. Ft-0708257

16. Ethyl 2-trifluoromethyl-pyrimidine-5-carboxylate

17. Ethyl 2-(trifluoromethyl)-5-pyrimidinecarboxylate

18. J-520660

19. 2-trifluoromethyl-pyrimidine-5-carboxylic Acid Ethyl Ester

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₇F₃N₂O₂
Molecular Weight	220.15 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	220.04596196 g/mol
Monoisotopic Mass	220.04596196 g/mol
Topological Polar Surface Area	52.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	224
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1