2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile

C13H17F2N5 — CID 58228438

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile
SMILESCN(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H17F2N5/c1-19(2)12-17-8-10(9-18-12)11(7-16)20-5-3-13(14,15)4-6-20/h8-9,11H,3-6H2,1-2H3
InChIKeyTVGJOWUZCUJBNV-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.84
Rot. Bonds3

About 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile

2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile (PubChem CID 58228438) has the molecular formula C13H17F2N5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile
PubChem CID58228438
Molecular FormulaC13H17F2N5
Molecular Weight281.31 g/mol
Exact Mass281.15
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile
SMILESCN(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H17F2N5/c1-19(2)12-17-8-10(9-18-12)11(7-16)20-5-3-13(14,15)4-6-20/h8-9,11H,3-6H2,1-2H3
InChIKeyTVGJOWUZCUJBNV-UHFFFAOYSA-N
XLogP1.84
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile (CID 58228438) is 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile is CN(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile?
The InChIKey is TVGJOWUZCUJBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5/c1-19(2)12-17-8-10(9-18-12)11(7-16)20-5-3-13(14,15)4-6-20/h8-9,11H,3-6H2,1-2H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile?
2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile has a molecular weight of 281.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 58228438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).