1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(trifluoromethyl)pyrimidine-5-carbaldehyde

2.1.2 InChI

InChI=1S/C6H3F3N2O/c7-6(8,9)5-10-1-4(3-12)2-11-5/h1-3H

2.1.3 InChI Key

GAUDQBASERVUGM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=NC(=N1)C(F)(F)F)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 304693-66-1

2. 5-pyrimidinecarboxaldehyde, 2-(trifluoromethyl)-

3. 2-trifluoromethyl-pyrimidine-5-carbaldehyde

4. Mfcd08752498

5. 2-(trifluoromethyl)-5-pyrimidinecarboxaldehyde

6. Schembl347307

7. Dtxsid50590789

8. Zinc26423814

9. Akos005208042

10. Ab48916

11. Cs-w019660

12. Ss-4929

13. 2-trifluoromethylpyrimidine-5-carbaldehyde

14. Sy027420

15. 2-trifluoromethyl-5-pyrimidinecarboxaldehyde

16. Db-010222

17. Am20090424

18. Ft-0758960

19. J-506677

20. 2-(trifluoromethyl)pyrimidine-5-carboxaldehyde

2.3 Create Date

2007-11-16

3 Chemical and Physical Properties

Molecular Formula	C₆H₃F₃N₂O
Molecular Weight	176.10 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	176.01974721 g/mol
Monoisotopic Mass	176.01974721 g/mol
Topological Polar Surface Area	42.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	163
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

CAS 304693-66-1