3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile

C8H6F3N3O — CID 103368144

IUPAC3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1cnccc1=O)C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)6(3-12)4-14-5-13-2-1-7(14)15/h1-2,5-6H,4H2
InChIKeyYLSFYPJHUUFWAA-UHFFFAOYSA-N
MW217.15 g/mol
LogP0.95
Rot. Bonds2

About 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile (PubChem CID 103368144) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile
PubChem CID103368144
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1cnccc1=O)C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)6(3-12)4-14-5-13-2-1-7(14)15/h1-2,5-6H,4H2
InChIKeyYLSFYPJHUUFWAA-UHFFFAOYSA-N
XLogP0.95
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile (CID 103368144) is 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile is N#CC(Cn1cnccc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile?
The InChIKey is YLSFYPJHUUFWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c9-8(10,11)6(3-12)4-14-5-13-2-1-7(14)15/h1-2,5-6H,4H2.
What are the key properties of 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile has a molecular weight of 217.15 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-oxopyrimidin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).