Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30216213

Structure

InChI Key CPXGGWXJNQSFEP-UHFFFAOYSA-N
Smiles FC(F)(F)C=1C=CC=C(C1)N2N=C(N)CC2
InChI
InChI=1/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10F3N3
Molecular Weight 229.08
AlogP 2.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 39.12
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 66000-40-6
NORMAN SUSDAT
PubChem 47795