2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine

C12H12ClF4N3O — CID 106295014

IUPAC2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(CC(F)(F)C(F)F)c2n1
InChIInChI=1S/C12H12ClF4N3O/c1-21-9-3-2-7-10(19-9)20(8(18-7)4-5-13)6-12(16,17)11(14)15/h2-3,11H,4-6H2,1H3
InChIKeyRHSWFYFXZVHQPJ-UHFFFAOYSA-N
MW325.69 g/mol
LogP3.12
Rot. Bonds6

About 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine

2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine (PubChem CID 106295014) has the molecular formula C12H12ClF4N3O and a molecular weight of 325.69 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine
PubChem CID106295014
Molecular FormulaC12H12ClF4N3O
Molecular Weight325.69 g/mol
Exact Mass325.06
IUPAC Name2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(CC(F)(F)C(F)F)c2n1
InChIInChI=1S/C12H12ClF4N3O/c1-21-9-3-2-7-10(19-9)20(8(18-7)4-5-13)6-12(16,17)11(14)15/h2-3,11H,4-6H2,1H3
InChIKeyRHSWFYFXZVHQPJ-UHFFFAOYSA-N
XLogP3.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106432045
2-(2-chloroethyl)-3-(2-cyclopropylethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 113286951
2-(2-chloroethyl)-5-methoxy-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 115323175
2-(2-chloroethyl)-3-(3-ethylpentan-3-yl)-5-methoxyimidazo[4,5-b]pyridine
CID 115323122
2-(2-chloroethyl)-5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 82874251
2-(2-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322893
2-(2-chloroethyl)-5-methoxy-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 115322705
2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322790
2-[[2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-4-methyl-1,3-thiazole
CID 115322869
2-(2-chloroethyl)-3-(4-iodophenyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322637
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
3-[[2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-1,2-oxazole
CID 115322902

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine (CID 106295014) is 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine is COc1ccc2nc(CCCl)n(CC(F)(F)C(F)F)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine?
The InChIKey is RHSWFYFXZVHQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4N3O/c1-21-9-3-2-7-10(19-9)20(8(18-7)4-5-13)6-12(16,17)11(14)15/h2-3,11H,4-6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine has a molecular weight of 325.69 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 106295014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).