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

C13H13ClF3N3 — CID 106216975

IUPAC2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C3(C(F)(F)F)CC3)c2n1
InChIInChI=1S/C13H13ClF3N3/c1-8-2-3-9-11(18-8)20(10(19-9)4-7-14)12(5-6-12)13(15,16)17/h2-3H,4-7H2,1H3
InChIKeyNHRRBOGIUAIEQN-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.57
Rot. Bonds3

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

2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine (PubChem CID 106216975) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine
PubChem CID106216975
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C3(C(F)(F)F)CC3)c2n1
InChIInChI=1S/C13H13ClF3N3/c1-8-2-3-9-11(18-8)20(10(19-9)4-7-14)12(5-6-12)13(15,16)17/h2-3H,4-7H2,1H3
InChIKeyNHRRBOGIUAIEQN-UHFFFAOYSA-N
XLogP3.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-methyl-3-(3-methyloxolan-3-yl)imidazo[4,5-b]pyridine
CID 113482212
2-(2-chloroethyl)-3-(2,2-dimethylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 81135885
2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216879
2-(2-chloroethyl)-3-[(1-ethylcyclopropyl)methyl]-5-methylimidazo[4,5-b]pyridine
CID 114101222
2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine
CID 81135772
2-(2-chloroethyl)-3-(3-ethylpentan-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81135769
4-chloro-2-(2-chloroethyl)-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216958
5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole
CID 106216949
6-chloro-2-(chloromethyl)-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine
CID 114159541
2-(2-chloroethyl)-3-(3,3-dimethylbutan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 104829146
3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 81135449
2-(2-chloroethyl)-3-(3,4-dichlorophenyl)-5-methylimidazo[4,5-b]pyridine
CID 81141074

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine (CID 106216975) is 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine is Cc1ccc2nc(CCCl)n(C3(C(F)(F)F)CC3)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine?
The InChIKey is NHRRBOGIUAIEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-8-2-3-9-11(18-8)20(10(19-9)4-7-14)12(5-6-12)13(15,16)17/h2-3H,4-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine has a molecular weight of 303.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 106216975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).