Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50201747

Structure

InChI Key MNCMBBIFTVWHIP-UHFFFAOYSA-N
Smiles O=C(C=1C=2C=CC=CC2C=C3C=CC=CC31)C(F)(F)F
InChI
InChI=1/C16H9F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H9F3O
Molecular Weight 274.06
AlogP 4.74
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 53531-31-0
NORMAN SUSDAT
PubChem 104525