2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile

C18H19FN4 — CID 122134128

IUPAC2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile
SMILESCC(c1cccnc1)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H19FN4/c1-14(15-4-3-7-21-13-15)22-8-10-23(11-9-22)18-6-2-5-17(19)16(18)12-20/h2-7,13-14H,8-11H2,1H3
InChIKeyKQFPZJHCOCFSIB-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.98
Rot. Bonds3

About 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile (PubChem CID 122134128) has the molecular formula C18H19FN4 and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile
PubChem CID122134128
Molecular FormulaC18H19FN4
Molecular Weight310.38 g/mol
Exact Mass310.16
IUPAC Name2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile
SMILESCC(c1cccnc1)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H19FN4/c1-14(15-4-3-7-21-13-15)22-8-10-23(11-9-22)18-6-2-5-17(19)16(18)12-20/h2-7,13-14H,8-11H2,1H3
InChIKeyKQFPZJHCOCFSIB-UHFFFAOYSA-N
XLogP2.98
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile (CID 122134128) is 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile is CC(c1cccnc1)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile?
The InChIKey is KQFPZJHCOCFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4/c1-14(15-4-3-7-21-13-15)22-8-10-23(11-9-22)18-6-2-5-17(19)16(18)12-20/h2-7,13-14H,8-11H2,1H3.
What are the key properties of 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile has a molecular weight of 310.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 122134128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).