Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80583740

Structure

InChI Key ZBUXZWKNRXKPNV-UHFFFAOYSA-N
Smiles F[P-](F)(F)(F)(F)F.C[N+]1=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI
InChI=1S/C12H10F13N2/c1-26-4-5-27(6-26)3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6H,2-3H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10F13N2
Molecular Weight 429.06
AlogP 4.44
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 8.81
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 313475-50-2
NORMAN SUSDAT
PubChem 16212940
ChemSpider 17340702.0