3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine

C12H16Cl2N2 — CID 79840944

IUPAC3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine
SMILESClCCC1CCCCN1c1ccncc1Cl
InChIInChI=1S/C12H16Cl2N2/c13-6-4-10-3-1-2-8-16(10)12-5-7-15-9-11(12)14/h5,7,9-10H,1-4,6,8H2
InChIKeyJCMIFYLKOPESQY-UHFFFAOYSA-N
MW259.18 g/mol
LogP3.72
Rot. Bonds3

About 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine

3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine (PubChem CID 79840944) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine
PubChem CID79840944
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Name3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine
SMILESClCCC1CCCCN1c1ccncc1Cl
InChIInChI=1S/C12H16Cl2N2/c13-6-4-10-3-1-2-8-16(10)12-5-7-15-9-11(12)14/h5,7,9-10H,1-4,6,8H2
InChIKeyJCMIFYLKOPESQY-UHFFFAOYSA-N
XLogP3.72
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine?
The IUPAC name of 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine (CID 79840944) is 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine is ClCCC1CCCCN1c1ccncc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine?
The InChIKey is JCMIFYLKOPESQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2/c13-6-4-10-3-1-2-8-16(10)12-5-7-15-9-11(12)14/h5,7,9-10H,1-4,6,8H2.
What are the key properties of 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine?
3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine has a molecular weight of 259.18 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 79840944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).