2,2,2-trifluoro-1-purin-1-ylethanone

C7H3F3N4O — CID 141002928

IUPAC2,2,2-trifluoro-1-purin-1-ylethanone
SMILESO=C(n1cnc2ncnc-2c1)C(F)(F)F
InChIInChI=1S/C7H3F3N4O/c8-7(9,10)6(15)14-1-4-5(13-3-14)12-2-11-4/h1-3H
InChIKeyFGTSZXHGRJAGBH-UHFFFAOYSA-N
MW216.12 g/mol
LogP0.98
Rot. Bonds

About 2,2,2-trifluoro-1-purin-1-ylethanone

2,2,2-trifluoro-1-purin-1-ylethanone (PubChem CID 141002928) has the molecular formula C7H3F3N4O and a molecular weight of 216.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-purin-1-ylethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-purin-1-ylethanone
PubChem CID141002928
Molecular FormulaC7H3F3N4O
Molecular Weight216.12 g/mol
Exact Mass216.03
IUPAC Name2,2,2-trifluoro-1-purin-1-ylethanone
SMILESO=C(n1cnc2ncnc-2c1)C(F)(F)F
InChIInChI=1S/C7H3F3N4O/c8-7(9,10)6(15)14-1-4-5(13-3-14)12-2-11-4/h1-3H
InChIKeyFGTSZXHGRJAGBH-UHFFFAOYSA-N
XLogP0.98
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-1H-purine
CID 21579713
3-Methylpurine
CID 21579714
1-Ethylpurine
CID 346913
N-formylpurine
CID 21438821
1-Vinylpurine
CID 22728280
9H-Purine-9-carbaldehyde
CID 45080061
Purine-9-carboxylic acid
CID 57058588
3-Fluoropurine
CID 17770192
9-(2,2,2-trifluoroethyl)-7H-purin-8-one
CID 18334862
8-Fluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)purine
CID 53829522
9-(1-Fluoroethenyl)purine
CID 57180218
9-(Trifluoromethyl)purine
CID 57201982

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-purin-1-ylethanone?
The IUPAC name of 2,2,2-trifluoro-1-purin-1-ylethanone (CID 141002928) is 2,2,2-trifluoro-1-purin-1-ylethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-purin-1-ylethanone?
The canonical SMILES for 2,2,2-trifluoro-1-purin-1-ylethanone is O=C(n1cnc2ncnc-2c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-purin-1-ylethanone?
The InChIKey is FGTSZXHGRJAGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N4O/c8-7(9,10)6(15)14-1-4-5(13-3-14)12-2-11-4/h1-3H.
What are the key properties of 2,2,2-trifluoro-1-purin-1-ylethanone?
2,2,2-trifluoro-1-purin-1-ylethanone has a molecular weight of 216.12 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-purin-1-ylethanone is sourced from PubChem (CID 141002928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).