methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

C12H6ClF3N2O2 — CID 86647033

IUPACmethyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESC#Cc1cc(C(F)(F)F)c2nc(C(=O)OC)c(Cl)n2c1
InChIInChI=1S/C12H6ClF3N2O2/c1-3-6-4-7(12(14,15)16)10-17-8(11(19)20-2)9(13)18(10)5-6/h1,4-5H,2H3
InChIKeyOZAZNECABZLTKC-UHFFFAOYSA-N
MW302.64 g/mol
LogP2.77
Rot. Bonds1

About methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 86647033) has the molecular formula C12H6ClF3N2O2 and a molecular weight of 302.64 g/mol. Its IUPAC name is methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID86647033
Molecular FormulaC12H6ClF3N2O2
Molecular Weight302.64 g/mol
Exact Mass302.01
IUPAC Namemethyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESC#Cc1cc(C(F)(F)F)c2nc(C(=O)OC)c(Cl)n2c1
InChIInChI=1S/C12H6ClF3N2O2/c1-3-6-4-7(12(14,15)16)10-17-8(11(19)20-2)9(13)18(10)5-6/h1,4-5H,2H3
InChIKeyOZAZNECABZLTKC-UHFFFAOYSA-N
XLogP2.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (CID 86647033) is methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is C#Cc1cc(C(F)(F)F)c2nc(C(=O)OC)c(Cl)n2c1.
What is the InChIKey of methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is OZAZNECABZLTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2/c1-3-6-4-7(12(14,15)16)10-17-8(11(19)20-2)9(13)18(10)5-6/h1,4-5H,2H3.
What are the key properties of methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 302.64 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-ethynyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 86647033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).