2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile

C12H14F2N4 — CID 58228103

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H14F2N4/c1-9-16-7-10(8-17-9)11(6-15)18-4-2-12(13,14)3-5-18/h7-8,11H,2-5H2,1H3
InChIKeyWGIIVWRFGHOABT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.08
Rot. Bonds2

About 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile

2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile (PubChem CID 58228103) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile
PubChem CID58228103
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H14F2N4/c1-9-16-7-10(8-17-9)11(6-15)18-4-2-12(13,14)3-5-18/h7-8,11H,2-5H2,1H3
InChIKeyWGIIVWRFGHOABT-UHFFFAOYSA-N
XLogP2.08
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile (CID 58228103) is 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile is Cc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The InChIKey is WGIIVWRFGHOABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-9-16-7-10(8-17-9)11(6-15)18-4-2-12(13,14)3-5-18/h7-8,11H,2-5H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile?
2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile has a molecular weight of 252.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 58228103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).