2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine

C12H16BrClN2O — CID 82701521

IUPAC2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine
SMILESClc1cccnc1N1CCC(OCCBr)CC1
InChIInChI=1S/C12H16BrClN2O/c13-5-9-17-10-3-7-16(8-4-10)12-11(14)2-1-6-15-12/h1-2,6,10H,3-5,7-9H2
InChIKeyJGBCQLHGIINNDR-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.12
Rot. Bonds4

About 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine

2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine (PubChem CID 82701521) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine.

Molecular Properties

Compound Name2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine
PubChem CID82701521
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine
SMILESClc1cccnc1N1CCC(OCCBr)CC1
InChIInChI=1S/C12H16BrClN2O/c13-5-9-17-10-3-7-16(8-4-10)12-11(14)2-1-6-15-12/h1-2,6,10H,3-5,7-9H2
InChIKeyJGBCQLHGIINNDR-UHFFFAOYSA-N
XLogP3.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine?
The IUPAC name of 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine (CID 82701521) is 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine.
What is the SMILES notation for 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine?
The canonical SMILES for 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine is Clc1cccnc1N1CCC(OCCBr)CC1.
What is the InChIKey of 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine?
The InChIKey is JGBCQLHGIINNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c13-5-9-17-10-3-7-16(8-4-10)12-11(14)2-1-6-15-12/h1-2,6,10H,3-5,7-9H2.
What are the key properties of 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine?
2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine has a molecular weight of 319.63 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine is sourced from PubChem (CID 82701521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).