Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RQJ623MB8G
EPA CompTox DTXSID5060013

Structure

InChI Key ODGIMMLDVSWADK-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)C(F)(F)F
InChI
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6F3N1
Molecular Weight 161.05
AlogP 2.29
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 455-14-1
NORMAN SUSDAT
FDA SRS RQJ623MB8G
PubChem 9964
ChemSpider 9570.0