2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C12H10F3N3 — CID 22185754

IUPAC2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccncc1
InChIInChI=1S/C12H10F3N3/c13-12(14,15)4-3-11(8-16,9-17)7-10-1-5-18-6-2-10/h1-2,5-6H,3-4,7H2
InChIKeyAUAHOQZVIXYMFJ-UHFFFAOYSA-N
MW253.23 g/mol
LogP3.00
Rot. Bonds4

About 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 22185754) has the molecular formula C12H10F3N3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID22185754
Molecular FormulaC12H10F3N3
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccncc1
InChIInChI=1S/C12H10F3N3/c13-12(14,15)4-3-11(8-16,9-17)7-10-1-5-18-6-2-10/h1-2,5-6H,3-4,7H2
InChIKeyAUAHOQZVIXYMFJ-UHFFFAOYSA-N
XLogP3.00
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 22185754) is 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is AUAHOQZVIXYMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3/c13-12(14,15)4-3-11(8-16,9-17)7-10-1-5-18-6-2-10/h1-2,5-6H,3-4,7H2.
What are the key properties of 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 253.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 22185754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).