2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine

C16H15ClFN3 — CID 79280178

IUPAC2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine
SMILESCc1cnc2c(c1)nc(CCCl)n2-c1ccc(F)cc1C
InChIInChI=1S/C16H15ClFN3/c1-10-7-13-16(19-9-10)21(15(20-13)5-6-17)14-4-3-12(18)8-11(14)2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyGZYJBCGBEORWJE-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.96
Rot. Bonds3

About 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine

2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine (PubChem CID 79280178) has the molecular formula C16H15ClFN3 and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine
PubChem CID79280178
Molecular FormulaC16H15ClFN3
Molecular Weight303.77 g/mol
Exact Mass303.09
IUPAC Name2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine
SMILESCc1cnc2c(c1)nc(CCCl)n2-c1ccc(F)cc1C
InChIInChI=1S/C16H15ClFN3/c1-10-7-13-16(19-9-10)21(15(20-13)5-6-17)14-4-3-12(18)8-11(14)2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyGZYJBCGBEORWJE-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.96
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-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine (CID 79280178) is 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine is Cc1cnc2c(c1)nc(CCCl)n2-c1ccc(F)cc1C.
What is the InChIKey of 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine?
The InChIKey is GZYJBCGBEORWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c1-10-7-13-16(19-9-10)21(15(20-13)5-6-17)14-4-3-12(18)8-11(14)2/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine?
2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine has a molecular weight of 303.77 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79280178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).