3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride

C12H14ClFN2O — CID 118159316

IUPAC3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OC2CCNCC2)c(F)c1
InChIInChI=1S/C12H13FN2O.ClH/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10;/h1-2,7,10,15H,3-6H2;1H
InChIKeyKVYOWYLKXDEMKS-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.25
Rot. Bonds2

About 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride

3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride (PubChem CID 118159316) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride
PubChem CID118159316
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OC2CCNCC2)c(F)c1
InChIInChI=1S/C12H13FN2O.ClH/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10;/h1-2,7,10,15H,3-6H2;1H
InChIKeyKVYOWYLKXDEMKS-UHFFFAOYSA-N
XLogP2.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride?
The IUPAC name of 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride (CID 118159316) is 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride?
The canonical SMILES for 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride is Cl.N#Cc1ccc(OC2CCNCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride?
The InChIKey is KVYOWYLKXDEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O.ClH/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10;/h1-2,7,10,15H,3-6H2;1H.
What are the key properties of 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride?
3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride has a molecular weight of 256.71 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-piperidin-4-yloxybenzonitrile;hydrochloride is sourced from PubChem (CID 118159316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).