5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile

C17H22FN3 — CID 63668522

IUPAC5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H22FN3/c18-15-4-5-17(14(12-15)13-19)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,12,16H,1-3,6-11H2
InChIKeyPTFCNLRYYWTANQ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.15
Rot. Bonds2

About 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile

5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile (PubChem CID 63668522) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
PubChem CID63668522
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H22FN3/c18-15-4-5-17(14(12-15)13-19)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,12,16H,1-3,6-11H2
InChIKeyPTFCNLRYYWTANQ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile (CID 63668522) is 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile is N#Cc1cc(F)ccc1N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The InChIKey is PTFCNLRYYWTANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c18-15-4-5-17(14(12-15)13-19)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,12,16H,1-3,6-11H2.
What are the key properties of 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile has a molecular weight of 287.38 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 63668522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).