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

Structure

InChI Key DBNLGTYGKCMLLR-UHFFFAOYSA-N
Smiles NNc1ccc(cc1)C(F)(F)F
InChI
InChI=1S/C7H7F3N2/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-4,12H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7F3N2
Molecular Weight 176.06
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 38.05
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 368-90-1
NORMAN SUSDAT