Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FS86JEB4VS
EPA CompTox DTXSID60191024

Structure

InChI Key WSXNCJNDCDTRSA-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C20F42/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)62

Physicochemical Descriptors

Property Name Value
Molecular Formula C20F42
Molecular Weight 1037.93
AlogP 13.55
Number of Rotational Bond 17.0
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 37589-57-4
NORMAN SUSDAT
FDA SRS FS86JEB4VS
PubChem 520855
ChemSpider 454319.0