Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20176059

Structure

InChI Key BFAUAMWYFFXWLX-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(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/C24F45N3/c25-4(26,7(31,32)10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)63)1-70-2(5(27,28)8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(64,65)66)72-3(71-1)6(29,30)9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(67,68)69

Physicochemical Descriptors

Property Name Value
Molecular Formula C24F45N3
Molecular Weight 1184.94
AlogP 14.36
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 38.67
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 21674-38-4
NORMAN SUSDAT
PubChem 550641
ChemSpider 479019.0