Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JBC6TP5BZ9
EPA CompTox DTXSID80176772

Structure

InChI Key YNOPIKHMZIOWHS-UHFFFAOYSA-N
Smiles O=C(N)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5F6NO
Molecular Weight 257.03
AlogP 3.61
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.08
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 22227-26-5
NORMAN SUSDAT
FDA SRS JBC6TP5BZ9
PubChem 519927