7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione

C7H5F3N4O2 — CID 175808604

IUPAC7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2[nH]c(=O)n(CC(F)(F)F)c12
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)1-14-3-4(13-6(14)16)11-2-12-5(3)15/h2H,1H2,(H2,11,12,13,15,16)
InChIKeyYKOFBAXIULAHPB-UHFFFAOYSA-N
MW234.14 g/mol
LogP-0.02
Rot. Bonds1

About 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione

7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione (PubChem CID 175808604) has the molecular formula C7H5F3N4O2 and a molecular weight of 234.14 g/mol. Its IUPAC name is 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione
PubChem CID175808604
Molecular FormulaC7H5F3N4O2
Molecular Weight234.14 g/mol
Exact Mass234.04
IUPAC Name7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2[nH]c(=O)n(CC(F)(F)F)c12
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)1-14-3-4(13-6(14)16)11-2-12-5(3)15/h2H,1H2,(H2,11,12,13,15,16)
InChIKeyYKOFBAXIULAHPB-UHFFFAOYSA-N
XLogP-0.02
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione?
The IUPAC name of 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione (CID 175808604) is 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione.
What is the SMILES notation for 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione?
The canonical SMILES for 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione is O=c1[nH]cnc2[nH]c(=O)n(CC(F)(F)F)c12.
What is the InChIKey of 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione?
The InChIKey is YKOFBAXIULAHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O2/c8-7(9,10)1-14-3-4(13-6(14)16)11-2-12-5(3)15/h2H,1H2,(H2,11,12,13,15,16).
What are the key properties of 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione?
7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione has a molecular weight of 234.14 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione is sourced from PubChem (CID 175808604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).