3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile

C21H22FN3O — CID 172796021

IUPAC3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CCc4cc(CO)ccc43)CC2)c(F)c1
InChIInChI=1S/C21H22FN3O/c22-19-12-15(13-23)2-5-21(19)25-9-7-24(8-10-25)20-6-3-17-11-16(14-26)1-4-18(17)20/h1-2,4-5,11-12,20,26H,3,6-10,14H2
InChIKeyQFDNCQNRFVVTPA-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.00
Rot. Bonds3

About 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile (PubChem CID 172796021) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile
PubChem CID172796021
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CCc4cc(CO)ccc43)CC2)c(F)c1
InChIInChI=1S/C21H22FN3O/c22-19-12-15(13-23)2-5-21(19)25-9-7-24(8-10-25)20-6-3-17-11-16(14-26)1-4-18(17)20/h1-2,4-5,11-12,20,26H,3,6-10,14H2
InChIKeyQFDNCQNRFVVTPA-UHFFFAOYSA-N
XLogP3.00
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile (CID 172796021) is 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C3CCc4cc(CO)ccc43)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile?
The InChIKey is QFDNCQNRFVVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-19-12-15(13-23)2-5-21(19)25-9-7-24(8-10-25)20-6-3-17-11-16(14-26)1-4-18(17)20/h1-2,4-5,11-12,20,26H,3,6-10,14H2.
What are the key properties of 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 172796021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).