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

C12H16Cl2N2 — CID 106838460

IUPAC3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine
SMILESCC(Cl)C1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C12H16Cl2N2/c1-9(13)10-3-6-16(7-4-10)12-2-5-15-8-11(12)14/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeyOFIREEKYMBPKGR-UHFFFAOYSA-N
MW259.18 g/mol
LogP3.58
Rot. Bonds2

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

3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine (PubChem CID 106838460) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine
PubChem CID106838460
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Name3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine
SMILESCC(Cl)C1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C12H16Cl2N2/c1-9(13)10-3-6-16(7-4-10)12-2-5-15-8-11(12)14/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeyOFIREEKYMBPKGR-UHFFFAOYSA-N
XLogP3.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 53.58
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-[4-(1-chloroethyl)piperidin-1-yl]pyridine?
The IUPAC name of 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine (CID 106838460) is 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine is CC(Cl)C1CCN(c2ccncc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine?
The InChIKey is OFIREEKYMBPKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2/c1-9(13)10-3-6-16(7-4-10)12-2-5-15-8-11(12)14/h2,5,8-10H,3-4,6-7H2,1H3.
What are the key properties of 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine?
3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine has a molecular weight of 259.18 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 106838460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).