Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W9RP2724XX
EPA CompTox DTXSID70234133

Structure

InChI Key DHVHORCFFOSRBP-UHFFFAOYSA-N
Smiles FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CN
InChI
InChI=1/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7F6N
Molecular Weight 243.05
AlogP 3.18
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85068-29-7
NORMAN SUSDAT
FDA SRS W9RP2724XX
PubChem 521099