1,3-Dihydro-8-(trifluoromethyl)-2H-purin-2-one

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Basic information

CAS: 10179-90-5
Standard SMILES: O=c1ncc2[nH]c(C(F)(F)F)nc2[nH]1
InChIKey: NPVULJBGDZGUKK-UHFFFAOYSA-N
Molecular formula: C6H3F3N4O
Average molar mass: 204.11 g/mol
Monoisotopic mass: 204.02589522

Names & identifiers

Preferred name: 1,3-Dihydro-8-(trifluoromethyl)-2H-purin-2-one
IUPAC: 8-(trifluoromethyl)-3,7-dihydropurin-2-one

Names & synonyms

10179-90-5RefChem:2186201,3-Dihydro-8-(trifluoromethyl)-2H-purin-2-oneNSC528625NSC 528625DTXSID90326463NSC-528625purin-2(1H)-one, 8-trifluoromethyl-DS-0133468-(Trifluoromethyl)-3,7-dihydro-2H-purin-2-one2H-PURIN-2-ONE,1,3-DIHYDRO-8-(TRIFLUOROMETHYL)-

Database identifiers

CAS: 10179-90-5
PubChem CID: 352874
DTXSID: DTXSID90326463

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 289

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Compound notes

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