2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H9F3N4 — CID 87697058

IUPAC2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cncnc1
InChIInChI=1S/C11H9F3N4/c12-11(13,14)2-1-10(6-15,7-16)3-9-4-17-8-18-5-9/h4-5,8H,1-3H2
InChIKeyYASRFGJTNMJNLC-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.40
Rot. Bonds4

About 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 87697058) has the molecular formula C11H9F3N4 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID87697058
Molecular FormulaC11H9F3N4
Molecular Weight254.21 g/mol
Exact Mass254.08
IUPAC Name2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cncnc1
InChIInChI=1S/C11H9F3N4/c12-11(13,14)2-1-10(6-15,7-16)3-9-4-17-8-18-5-9/h4-5,8H,1-3H2
InChIKeyYASRFGJTNMJNLC-UHFFFAOYSA-N
XLogP2.40
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 87697058) is 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1cncnc1.
What is the InChIKey of 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is YASRFGJTNMJNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4/c12-11(13,14)2-1-10(6-15,7-16)3-9-4-17-8-18-5-9/h4-5,8H,1-3H2.
What are the key properties of 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 254.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 87697058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).