3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile

C16H21FN3O+ — CID 2266591

IUPAC3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
SMILESCC(=O)c1cc(F)c(N2CC[NH+](CCC#N)CC2)cc1C
InChIInChI=1S/C16H20FN3O/c1-12-10-16(15(17)11-14(12)13(2)21)20-8-6-19(7-9-20)5-3-4-18/h10-11H,3,5-9H2,1-2H3/p+1
InChIKeyMPLINCTUINVTEG-UHFFFAOYSA-O
MW290.36 g/mol
LogP0.96
Rot. Bonds4

About 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile

3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile (PubChem CID 2266591) has the molecular formula C16H21FN3O+ and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
PubChem CID2266591
Molecular FormulaC16H21FN3O+
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
SMILESCC(=O)c1cc(F)c(N2CC[NH+](CCC#N)CC2)cc1C
InChIInChI=1S/C16H20FN3O/c1-12-10-16(15(17)11-14(12)13(2)21)20-8-6-19(7-9-20)5-3-4-18/h10-11H,3,5-9H2,1-2H3/p+1
InChIKeyMPLINCTUINVTEG-UHFFFAOYSA-O
XLogP0.96
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile (CID 2266591) is 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile is CC(=O)c1cc(F)c(N2CC[NH+](CCC#N)CC2)cc1C.
What is the InChIKey of 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
The InChIKey is MPLINCTUINVTEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20FN3O/c1-12-10-16(15(17)11-14(12)13(2)21)20-8-6-19(7-9-20)5-3-4-18/h10-11H,3,5-9H2,1-2H3/p+1.
What are the key properties of 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile has a molecular weight of 290.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 2266591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).