Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 840CTL676L
EPA CompTox DTXSID50178425

Structure

InChI Key KYWMWUUMCDZISK-UHFFFAOYSA-N
Smiles NC1=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3F12N3
Molecular Weight 357.01
AlogP 2.84
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Polar Surface Area 47.91
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 23757-42-8
NORMAN SUSDAT
FDA SRS 840CTL676L