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

C13H16F2N4 — CID 58228193

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile
SMILESCCc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H16F2N4/c1-2-12-17-8-10(9-18-12)11(7-16)19-5-3-13(14,15)4-6-19/h8-9,11H,2-6H2,1H3
InChIKeyDZONAGZKHBQNAO-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.33
Rot. Bonds3

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

2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile (PubChem CID 58228193) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile
PubChem CID58228193
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile
SMILESCCc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H16F2N4/c1-2-12-17-8-10(9-18-12)11(7-16)19-5-3-13(14,15)4-6-19/h8-9,11H,2-6H2,1H3
InChIKeyDZONAGZKHBQNAO-UHFFFAOYSA-N
XLogP2.33
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.33
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-ethylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile (CID 58228193) is 2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile is CCc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile?
The InChIKey is DZONAGZKHBQNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-2-12-17-8-10(9-18-12)11(7-16)19-5-3-13(14,15)4-6-19/h8-9,11H,2-6H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile?
2-(4,4-difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.33, 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-ethylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 58228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).