7-(3,3,3-trifluoropropyl)-9H-purin-8-one

C8H7F3N4O — CID 175808735

IUPAC7-(3,3,3-trifluoropropyl)-9H-purin-8-one
SMILESO=c1[nH]c2ncncc2n1CCC(F)(F)F
InChIInChI=1S/C8H7F3N4O/c9-8(10,11)1-2-15-5-3-12-4-13-6(5)14-7(15)16/h3-4H,1-2H2,(H,12,13,14,16)
InChIKeyICHNABWLGDNZCT-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.07
Rot. Bonds2

About 7-(3,3,3-trifluoropropyl)-9H-purin-8-one

7-(3,3,3-trifluoropropyl)-9H-purin-8-one (PubChem CID 175808735) has the molecular formula C8H7F3N4O and a molecular weight of 232.16 g/mol. Its IUPAC name is 7-(3,3,3-trifluoropropyl)-9H-purin-8-one.

Molecular Properties

Compound Name7-(3,3,3-trifluoropropyl)-9H-purin-8-one
PubChem CID175808735
Molecular FormulaC8H7F3N4O
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Name7-(3,3,3-trifluoropropyl)-9H-purin-8-one
SMILESO=c1[nH]c2ncncc2n1CCC(F)(F)F
InChIInChI=1S/C8H7F3N4O/c9-8(10,11)1-2-15-5-3-12-4-13-6(5)14-7(15)16/h3-4H,1-2H2,(H,12,13,14,16)
InChIKeyICHNABWLGDNZCT-UHFFFAOYSA-N
XLogP1.07
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The IUPAC name of 7-(3,3,3-trifluoropropyl)-9H-purin-8-one (CID 175808735) is 7-(3,3,3-trifluoropropyl)-9H-purin-8-one.
What is the SMILES notation for 7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The canonical SMILES for 7-(3,3,3-trifluoropropyl)-9H-purin-8-one is O=c1[nH]c2ncncc2n1CCC(F)(F)F.
What is the InChIKey of 7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The InChIKey is ICHNABWLGDNZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O/c9-8(10,11)1-2-15-5-3-12-4-13-6(5)14-7(15)16/h3-4H,1-2H2,(H,12,13,14,16).
What are the key properties of 7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
7-(3,3,3-trifluoropropyl)-9H-purin-8-one has a molecular weight of 232.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3,3-trifluoropropyl)-9H-purin-8-one is sourced from PubChem (CID 175808735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).