Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 647ERY9JBN
EPA CompTox DTXSID30193671

Structure

InChI Key GTJGHXLFPMOKCE-UHFFFAOYSA-N
Smiles FC(F)(F)CNCC(F)(F)F
InChI
InChI=1/C4H5F6N/c5-3(6,7)1-11-2-4(8,9)10/h11H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5F6N
Molecular Weight 181.03
AlogP 1.7
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.03
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 407-01-2
NORMAN SUSDAT
FDA SRS 647ERY9JBN
PubChem 78999