1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol

C8H7F3N4O — CID 114403043

IUPAC1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol
SMILESOC(Cc1nc2ncncc2[nH]1)C(F)(F)F
InChIInChI=1S/C8H7F3N4O/c9-8(10,11)5(16)1-6-14-4-2-12-3-13-7(4)15-6/h2-3,5,16H,1H2,(H,12,13,14,15)
InChIKeyYUIALIQHWPZKAG-UHFFFAOYSA-N
MW232.16 g/mol
LogP0.82
Rot. Bonds2

About 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol

1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol (PubChem CID 114403043) has the molecular formula C8H7F3N4O and a molecular weight of 232.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol
PubChem CID114403043
Molecular FormulaC8H7F3N4O
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Name1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol
SMILESOC(Cc1nc2ncncc2[nH]1)C(F)(F)F
InChIInChI=1S/C8H7F3N4O/c9-8(10,11)5(16)1-6-14-4-2-12-3-13-7(4)15-6/h2-3,5,16H,1H2,(H,12,13,14,15)
InChIKeyYUIALIQHWPZKAG-UHFFFAOYSA-N
XLogP0.82
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol (CID 114403043) is 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol is OC(Cc1nc2ncncc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol?
The InChIKey is YUIALIQHWPZKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O/c9-8(10,11)5(16)1-6-14-4-2-12-3-13-7(4)15-6/h2-3,5,16H,1H2,(H,12,13,14,15).
What are the key properties of 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol?
1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol has a molecular weight of 232.16 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(7H-purin-8-yl)propan-2-ol is sourced from PubChem (CID 114403043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).