Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7LQ4G2QG6G
EPA CompTox DTXSID80203491

Structure

InChI Key HJTLKVYOWNTDPF-UHFFFAOYSA-N
Smiles FC(F)(F)C=1C=C(Br)C=C(N)C1
InChI
InChI=1/C7H5BrF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5BrF3N
Molecular Weight 238.96
AlogP 3.05
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 54962-75-3
NORMAN SUSDAT
FDA SRS 7LQ4G2QG6G
PubChem 2735880