6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile

C18H18F2N4 — CID 60561259

IUPAC6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(c1ccc(F)cc1F)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C18H18F2N4/c1-13(16-4-3-15(19)10-17(16)20)23-6-8-24(9-7-23)18-5-2-14(11-21)12-22-18/h2-5,10,12-13H,6-9H2,1H3
InChIKeyPCJZJELCPNYBJB-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.11
Rot. Bonds3

About 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 60561259) has the molecular formula C18H18F2N4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID60561259
Molecular FormulaC18H18F2N4
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(c1ccc(F)cc1F)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C18H18F2N4/c1-13(16-4-3-15(19)10-17(16)20)23-6-8-24(9-7-23)18-5-2-14(11-21)12-22-18/h2-5,10,12-13H,6-9H2,1H3
InChIKeyPCJZJELCPNYBJB-UHFFFAOYSA-N
XLogP3.11
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 60561259) is 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(c1ccc(F)cc1F)N1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PCJZJELCPNYBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4/c1-13(16-4-3-15(19)10-17(16)20)23-6-8-24(9-7-23)18-5-2-14(11-21)12-22-18/h2-5,10,12-13H,6-9H2,1H3.
What are the key properties of 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 60561259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).