(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)

HCID 6448933

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 155271-87-7
Standard SMILES: CCn1c(=O)c2c(nc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(CC)c1=O
InChIKey: NUIFAKZQWNPAII-MDZDMXLPSA-N
Molecular formula: C19H19F3N4O2
Average molar mass: 392.4 g/mol
Monoisotopic mass: 392.14601035

Names & identifiers

Preferred name: (E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
IUPAC: 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione

Names & synonyms

RefChem:1050920(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)(E)-1,3-Diethyl-7-methyl-8-(3-trifluoromethylstyryl)xanthine1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3-(trifluoromethyl)phenyl)ethenyl)-, (E)-155271-87-7SCHEMBL7312647CHEMBL5193224NUIFAKZQWNPAII-MDZDMXLPSA-NBDBM110150(E)-8-[3-(Trifluoromethyl)styryl]-1,3-diethyl-7- methylxanthine (6f)

Database identifiers

CAS: 155271-87-7
PubChem CID: 6448933
ChEMBL: CHEMBL5193224

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 28
Formal charge: 0
Complexity: 639

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…