2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile

C14H18F2N4 — CID 58227999

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile
SMILESCC(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H18F2N4/c1-10(2)13-18-8-11(9-19-13)12(7-17)20-5-3-14(15,16)4-6-20/h8-10,12H,3-6H2,1-2H3
InChIKeyVWKGIWYQKFPBBI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.90
Rot. Bonds3

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

2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile (PubChem CID 58227999) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile
PubChem CID58227999
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile
SMILESCC(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H18F2N4/c1-10(2)13-18-8-11(9-19-13)12(7-17)20-5-3-14(15,16)4-6-20/h8-10,12H,3-6H2,1-2H3
InChIKeyVWKGIWYQKFPBBI-UHFFFAOYSA-N
XLogP2.90
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.90
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-propan-2-ylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile (CID 58227999) is 2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile is CC(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile?
The InChIKey is VWKGIWYQKFPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4/c1-10(2)13-18-8-11(9-19-13)12(7-17)20-5-3-14(15,16)4-6-20/h8-10,12H,3-6H2,1-2H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile?
2-(4,4-difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile has a molecular weight of 280.32 g/mol, XLogP of 2.90, 3 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-propan-2-ylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 58227999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).