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

C13H14F4N4 — CID 86716011

IUPAC2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESCC(F)(F)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H14F4N4/c1-12(14,15)11-19-7-9(8-20-11)10(6-18)21-4-2-13(16,17)3-5-21/h7-8,10H,2-5H2,1H3
InChIKeyHVARARICUGXDIE-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.88
Rot. Bonds3

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

2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile (PubChem CID 86716011) has the molecular formula C13H14F4N4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
PubChem CID86716011
Molecular FormulaC13H14F4N4
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Name2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESCC(F)(F)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H14F4N4/c1-12(14,15)11-19-7-9(8-20-11)10(6-18)21-4-2-13(16,17)3-5-21/h7-8,10H,2-5H2,1H3
InChIKeyHVARARICUGXDIE-UHFFFAOYSA-N
XLogP2.88
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The IUPAC name of 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile (CID 86716011) is 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile is CC(F)(F)c1ncc(C(C#N)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The InChIKey is HVARARICUGXDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4/c1-12(14,15)11-19-7-9(8-20-11)10(6-18)21-4-2-13(16,17)3-5-21/h7-8,10H,2-5H2,1H3.
What are the key properties of 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile has a molecular weight of 302.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile is sourced from PubChem (CID 86716011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).