2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile

C18H26FN3 — CID 22393736

IUPAC2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCNCC1)c1cccc(F)c1
InChIInChI=1S/C18H26FN3/c1-15(2)18(14-20,16-5-3-6-17(19)13-16)7-4-10-22-11-8-21-9-12-22/h3,5-6,13,15,21H,4,7-12H2,1-2H3
InChIKeyUJPSMLABFBWEKF-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.93
Rot. Bonds6

About 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile

2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile (PubChem CID 22393736) has the molecular formula C18H26FN3 and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
PubChem CID22393736
Molecular FormulaC18H26FN3
Molecular Weight303.42 g/mol
Exact Mass303.21
IUPAC Name2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCNCC1)c1cccc(F)c1
InChIInChI=1S/C18H26FN3/c1-15(2)18(14-20,16-5-3-6-17(19)13-16)7-4-10-22-11-8-21-9-12-22/h3,5-6,13,15,21H,4,7-12H2,1-2H3
InChIKeyUJPSMLABFBWEKF-UHFFFAOYSA-N
XLogP2.93
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile (CID 22393736) is 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCNCC1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile?
The InChIKey is UJPSMLABFBWEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3/c1-15(2)18(14-20,16-5-3-6-17(19)13-16)7-4-10-22-11-8-21-9-12-22/h3,5-6,13,15,21H,4,7-12H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile?
2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile has a molecular weight of 303.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 22393736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).