9-(2,2,2-trifluoroethyl)-7H-purin-8-one

C7H5F3N4O — CID 18334862

IUPAC9-(2,2,2-trifluoroethyl)-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1CC(F)(F)F
InChIInChI=1S/C7H5F3N4O/c8-7(9,10)2-14-5-4(13-6(14)15)1-11-3-12-5/h1,3H,2H2,(H,13,15)
InChIKeyRYCCEISPLSOBOK-UHFFFAOYSA-N
MW218.14 g/mol
LogP0.68
Rot. Bonds1

About 9-(2,2,2-trifluoroethyl)-7H-purin-8-one

9-(2,2,2-trifluoroethyl)-7H-purin-8-one (PubChem CID 18334862) has the molecular formula C7H5F3N4O and a molecular weight of 218.14 g/mol. Its IUPAC name is 9-(2,2,2-trifluoroethyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(2,2,2-trifluoroethyl)-7H-purin-8-one
PubChem CID18334862
Molecular FormulaC7H5F3N4O
Molecular Weight218.14 g/mol
Exact Mass218.04
IUPAC Name9-(2,2,2-trifluoroethyl)-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1CC(F)(F)F
InChIInChI=1S/C7H5F3N4O/c8-7(9,10)2-14-5-4(13-6(14)15)1-11-3-12-5/h1,3H,2H2,(H,13,15)
InChIKeyRYCCEISPLSOBOK-UHFFFAOYSA-N
XLogP0.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2,2-trifluoroethyl)-7H-purin-8-one?
The IUPAC name of 9-(2,2,2-trifluoroethyl)-7H-purin-8-one (CID 18334862) is 9-(2,2,2-trifluoroethyl)-7H-purin-8-one.
What is the SMILES notation for 9-(2,2,2-trifluoroethyl)-7H-purin-8-one?
The canonical SMILES for 9-(2,2,2-trifluoroethyl)-7H-purin-8-one is O=c1[nH]c2cncnc2n1CC(F)(F)F.
What is the InChIKey of 9-(2,2,2-trifluoroethyl)-7H-purin-8-one?
The InChIKey is RYCCEISPLSOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O/c8-7(9,10)2-14-5-4(13-6(14)15)1-11-3-12-5/h1,3H,2H2,(H,13,15).
What are the key properties of 9-(2,2,2-trifluoroethyl)-7H-purin-8-one?
9-(2,2,2-trifluoroethyl)-7H-purin-8-one has a molecular weight of 218.14 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2,2-trifluoroethyl)-7H-purin-8-one is sourced from PubChem (CID 18334862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).