3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine

C16H14Cl4N2O — CID 75246264

IUPAC3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine
SMILESClc1cncc(C(Oc2cc(Cl)c(Cl)cc2Cl)C2CCNC2)c1
InChIInChI=1S/C16H14Cl4N2O/c17-11-3-10(7-22-8-11)16(9-1-2-21-6-9)23-15-5-13(19)12(18)4-14(15)20/h3-5,7-9,16,21H,1-2,6H2
InChIKeyMUELLZCKOHXFHL-UHFFFAOYSA-N
MW392.11 g/mol
LogP5.42
Rot. Bonds4

About 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine

3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine (PubChem CID 75246264) has the molecular formula C16H14Cl4N2O and a molecular weight of 392.11 g/mol. Its IUPAC name is 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine.

Molecular Properties

Compound Name3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine
PubChem CID75246264
Molecular FormulaC16H14Cl4N2O
Molecular Weight392.11 g/mol
Exact Mass389.99
IUPAC Name3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine
SMILESClc1cncc(C(Oc2cc(Cl)c(Cl)cc2Cl)C2CCNC2)c1
InChIInChI=1S/C16H14Cl4N2O/c17-11-3-10(7-22-8-11)16(9-1-2-21-6-9)23-15-5-13(19)12(18)4-14(15)20/h3-5,7-9,16,21H,1-2,6H2
InChIKeyMUELLZCKOHXFHL-UHFFFAOYSA-N
XLogP5.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.11
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine?
The IUPAC name of 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine (CID 75246264) is 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine.
What is the SMILES notation for 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine?
The canonical SMILES for 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine is Clc1cncc(C(Oc2cc(Cl)c(Cl)cc2Cl)C2CCNC2)c1.
What is the InChIKey of 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine?
The InChIKey is MUELLZCKOHXFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl4N2O/c17-11-3-10(7-22-8-11)16(9-1-2-21-6-9)23-15-5-13(19)12(18)4-14(15)20/h3-5,7-9,16,21H,1-2,6H2.
What are the key properties of 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine?
3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine has a molecular weight of 392.11 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine is sourced from PubChem (CID 75246264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).