8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

C31H23BrCl3F9N6O7 — CID 161334679

IUPAC8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)C(=O)CBr.CCOC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1.Nc1ncc(C(F)(F)F)cc1Cl.O=C(O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1
InChIInChI=1S/C11H8ClF3N2O2.C9H4ClF3N2O2.C6H4ClF3N2.C5H7BrO3/c1-2-19-10(18)8-5-17-4-6(11(13,14)15)3-7(12)9(17)16-8;10-5-1-4(9(11,12)13)2-15-3-6(8(16)17)14-7(5)15;7-4-1-3(6(8,9)10)2-12-5(4)11;1-2-9-5(8)4(7)3-6/h3-5H,2H2,1H3;1-3H,(H,16,17);1-2H,(H2,11,12);2-3H2,1H3
InChIKeyVLWHJWJVZDXVTR-UHFFFAOYSA-N
MW948.80 g/mol
LogP8.74
Rot. Bonds6

About 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 161334679) has the molecular formula C31H23BrCl3F9N6O7 and a molecular weight of 948.80 g/mol. Its IUPAC name is 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID161334679
Molecular FormulaC31H23BrCl3F9N6O7
Molecular Weight948.80 g/mol
Exact Mass945.97
IUPAC Name8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)C(=O)CBr.CCOC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1.Nc1ncc(C(F)(F)F)cc1Cl.O=C(O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1
InChIInChI=1S/C11H8ClF3N2O2.C9H4ClF3N2O2.C6H4ClF3N2.C5H7BrO3/c1-2-19-10(18)8-5-17-4-6(11(13,14)15)3-7(12)9(17)16-8;10-5-1-4(9(11,12)13)2-15-3-6(8(16)17)14-7(5)15;7-4-1-3(6(8,9)10)2-12-5(4)11;1-2-9-5(8)4(7)3-6/h3-5H,2H2,1H3;1-3H,(H,16,17);1-2H,(H2,11,12);2-3H2,1H3
InChIKeyVLWHJWJVZDXVTR-UHFFFAOYSA-N
XLogP8.74
TPSA180.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.80
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (CID 161334679) is 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1.Nc1ncc(C(F)(F)F)cc1Cl.O=C(O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1.
What is the InChIKey of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is VLWHJWJVZDXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2.C9H4ClF3N2O2.C6H4ClF3N2.C5H7BrO3/c1-2-19-10(18)8-5-17-4-6(11(13,14)15)3-7(12)9(17)16-8;10-5-1-4(9(11,12)13)2-15-3-6(8(16)17)14-7(5)15;7-4-1-3(6(8,9)10)2-12-5(4)11;1-2-9-5(8)4(7)3-6/h3-5H,2H2,1H3;1-3H,(H,16,17);1-2H,(H2,11,12);2-3H2,1H3.
What are the key properties of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 948.80 g/mol, XLogP of 8.74, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;3-chloro-5-(trifluoromethyl)pyridin-2-amine;ethyl 3-bromo-2-oxopropanoate;ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 161334679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).