Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8057699

Structure

InChI Key TTXIFFYPVGWLSE-UHFFFAOYSA-N
Smiles FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCNCC3
InChI
InChI=1/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18F2N2
Molecular Weight 288.14
AlogP 2.96
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 15.27
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 27469-60-9
NORMAN SUSDAT
PubChem 152932