Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90880191

Structure

InChI Key FTLIVFJKISSELN-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C16H5F30N/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h47H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H5F30N1
Molecular Weight 780.99
AlogP 9.32
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 12.03
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 3145-68-4
NORMAN SUSDAT
PubChem 18450406
ChemSpider 19916586.0