Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5XJK6U3H0P
EPA CompTox DTXSID10177131

Structure

InChI Key BSFJLMNFTBGXQE-UHFFFAOYSA-N
Smiles CN1C(=O)C=Cc2cc(ccc12)C(F)(F)F
InChI
InChI=1S/C11H8F3NO/c1-15-9-4-3-8(11(12,13)14)6-7(9)2-5-10(15)16/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8F3N1O1
Molecular Weight 227.06
AlogP 2.56
Hydrogen Bond Acceptor 2.0
Polar Surface Area 22.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2261-94-1
NORMAN SUSDAT
FDA SRS 5XJK6U3H0P