3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile

C19H26FN3 — CID 168866088

IUPAC3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCCC(C3CCNCC3)C2)c(F)c1
InChIInChI=1S/C19H26FN3/c20-19-12-15(13-21)3-4-17(19)7-11-23-10-1-2-18(14-23)16-5-8-22-9-6-16/h3-4,12,16,18,22H,1-2,5-11,14H2
InChIKeyFDBUNTKPWJBTIW-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.95
Rot. Bonds4

About 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile

3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile (PubChem CID 168866088) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile
PubChem CID168866088
Molecular FormulaC19H26FN3
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCCC(C3CCNCC3)C2)c(F)c1
InChIInChI=1S/C19H26FN3/c20-19-12-15(13-21)3-4-17(19)7-11-23-10-1-2-18(14-23)16-5-8-22-9-6-16/h3-4,12,16,18,22H,1-2,5-11,14H2
InChIKeyFDBUNTKPWJBTIW-UHFFFAOYSA-N
XLogP2.95
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
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3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
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4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
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4-(2-bromoethyl)-3-fluorobenzonitrile
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3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile
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3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
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3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile (CID 168866088) is 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile is N#Cc1ccc(CCN2CCCC(C3CCNCC3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile?
The InChIKey is FDBUNTKPWJBTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3/c20-19-12-15(13-21)3-4-17(19)7-11-23-10-1-2-18(14-23)16-5-8-22-9-6-16/h3-4,12,16,18,22H,1-2,5-11,14H2.
What are the key properties of 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile?
3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile has a molecular weight of 315.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(3-piperidin-4-ylpiperidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 168866088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).