4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile

C17H22FN3 — CID 169148819

IUPAC4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCCC(F)C3)CC2)cc1
InChIInChI=1S/C17H22FN3/c18-15-2-1-9-21(13-15)17-7-10-20(11-8-17)16-5-3-14(12-19)4-6-16/h3-6,15,17H,1-2,7-11,13H2
InChIKeyYCZORENIXYJFBT-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.96
Rot. Bonds2

About 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile

4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile (PubChem CID 169148819) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile
PubChem CID169148819
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCCC(F)C3)CC2)cc1
InChIInChI=1S/C17H22FN3/c18-15-2-1-9-21(13-15)17-7-10-20(11-8-17)16-5-3-14(12-19)4-6-16/h3-6,15,17H,1-2,7-11,13H2
InChIKeyYCZORENIXYJFBT-UHFFFAOYSA-N
XLogP2.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile (CID 169148819) is 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(N3CCCC(F)C3)CC2)cc1.
What is the InChIKey of 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile?
The InChIKey is YCZORENIXYJFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c18-15-2-1-9-21(13-15)17-7-10-20(11-8-17)16-5-3-14(12-19)4-6-16/h3-6,15,17H,1-2,7-11,13H2.
What are the key properties of 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile?
4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile has a molecular weight of 287.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 169148819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).