7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione

C8H7F3N4O2 — CID 175808724

IUPAC7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2[nH]c(=O)n(CCC(F)(F)F)c12
InChIInChI=1S/C8H7F3N4O2/c9-8(10,11)1-2-15-4-5(14-7(15)17)12-3-13-6(4)16/h3H,1-2H2,(H2,12,13,14,16,17)
InChIKeyPPEMWSDPZOWJJF-UHFFFAOYSA-N
MW248.16 g/mol
LogP0.37
Rot. Bonds2

About 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione

7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione (PubChem CID 175808724) has the molecular formula C8H7F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione
PubChem CID175808724
Molecular FormulaC8H7F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Name7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2[nH]c(=O)n(CCC(F)(F)F)c12
InChIInChI=1S/C8H7F3N4O2/c9-8(10,11)1-2-15-4-5(14-7(15)17)12-3-13-6(4)16/h3H,1-2H2,(H2,12,13,14,16,17)
InChIKeyPPEMWSDPZOWJJF-UHFFFAOYSA-N
XLogP0.37
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione?
The IUPAC name of 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione (CID 175808724) is 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione.
What is the SMILES notation for 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione?
The canonical SMILES for 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione is O=c1[nH]cnc2[nH]c(=O)n(CCC(F)(F)F)c12.
What is the InChIKey of 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione?
The InChIKey is PPEMWSDPZOWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2/c9-8(10,11)1-2-15-4-5(14-7(15)17)12-3-13-6(4)16/h3H,1-2H2,(H2,12,13,14,16,17).
What are the key properties of 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione?
7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione has a molecular weight of 248.16 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione is sourced from PubChem (CID 175808724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).