2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile

C9H5F3N4 — CID 23080924

IUPAC2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H5F3N4/c10-9(11,12)8-15-4-7(5-16-8)1-6(2-13)3-14/h4-6H,1H2
InChIKeyUKLOXYMMHMPXOL-UHFFFAOYSA-N
MW226.16 g/mol
LogP1.70
Rot. Bonds2

About 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile

2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile (PubChem CID 23080924) has the molecular formula C9H5F3N4 and a molecular weight of 226.16 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile
PubChem CID23080924
Molecular FormulaC9H5F3N4
Molecular Weight226.16 g/mol
Exact Mass226.05
IUPAC Name2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H5F3N4/c10-9(11,12)8-15-4-7(5-16-8)1-6(2-13)3-14/h4-6H,1H2
InChIKeyUKLOXYMMHMPXOL-UHFFFAOYSA-N
XLogP1.70
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile?
The IUPAC name of 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile (CID 23080924) is 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile is N#CC(C#N)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile?
The InChIKey is UKLOXYMMHMPXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4/c10-9(11,12)8-15-4-7(5-16-8)1-6(2-13)3-14/h4-6H,1H2.
What are the key properties of 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile?
2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile has a molecular weight of 226.16 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile is sourced from PubChem (CID 23080924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).