2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine

C14H17ClF3N3 — CID 115521108

IUPAC2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(CCCCC(F)(F)F)c2n1
InChIInChI=1S/C14H17ClF3N3/c1-9-5-6-11-13(19-9)21(12(20-11)10(2)15)8-4-3-7-14(16,17)18/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyMLFQWBWKGSKUEB-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.77
Rot. Bonds5

About 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine

2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine (PubChem CID 115521108) has the molecular formula C14H17ClF3N3 and a molecular weight of 319.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
PubChem CID115521108
Molecular FormulaC14H17ClF3N3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC Name2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(CCCCC(F)(F)F)c2n1
InChIInChI=1S/C14H17ClF3N3/c1-9-5-6-11-13(19-9)21(12(20-11)10(2)15)8-4-3-7-14(16,17)18/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyMLFQWBWKGSKUEB-UHFFFAOYSA-N
XLogP4.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridine
CID 79294318
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
CID 81136308
2-(1-chloroethyl)-5-methyl-3-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 81135454
2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
CID 81141754
2-(1-chloroethyl)-5-methyl-3-(2-methylbutan-2-yl)imidazo[4,5-b]pyridine
CID 81135457
2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106432070
2-(1-chloroethyl)-5-methyl-3-[(1-methylcyclobutyl)methyl]imidazo[4,5-b]pyridine
CID 114109042
3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine
CID 81135595
2-(1-chloroethyl)-3-hexan-2-yl-5-methylimidazo[4,5-b]pyridine
CID 81136319
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
4-[[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-methyl-1,3-thiazole
CID 81135612

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine (CID 115521108) is 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(C(C)Cl)n(CCCCC(F)(F)F)c2n1.
What is the InChIKey of 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
The InChIKey is MLFQWBWKGSKUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3/c1-9-5-6-11-13(19-9)21(12(20-11)10(2)15)8-4-3-7-14(16,17)18/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine has a molecular weight of 319.76 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 115521108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).