ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate

C15H11F3N2O2 — CID 12687078

IUPACethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2c3ccccc3ccn12
InChIInChI=1S/C15H11F3N2O2/c1-2-22-14(21)11-12(15(16,17)18)19-13-10-6-4-3-5-9(10)7-8-20(11)13/h3-8H,2H2,1H3
InChIKeyWWLQNFJPGRQBKW-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.68
Rot. Bonds2

About ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate

ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 12687078) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate
PubChem CID12687078
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2c3ccccc3ccn12
InChIInChI=1S/C15H11F3N2O2/c1-2-22-14(21)11-12(15(16,17)18)19-13-10-6-4-3-5-9(10)7-8-20(11)13/h3-8H,2H2,1H3
InChIKeyWWLQNFJPGRQBKW-UHFFFAOYSA-N
XLogP3.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 743829
Ethyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 821015
Ethyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 860187
Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
[2-(4-Methylphenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 3529980
Methyl 3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 718831
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Ethyl 2,8-dimethylimidazo[1,2-a]pyridine-3-carboxylate
CID 2764795
Imidazo[1,2-a]pyridine-3-carboxylic acid,2-[1-(ethoxycarbonyl)-4-piperidinyl]-,ethyl ester
CID 5307178
Ethyl 16-fluoro-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
CID 9923919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate (CID 12687078) is ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc2c3ccccc3ccn12.
What is the InChIKey of ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is WWLQNFJPGRQBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2/c1-2-22-14(21)11-12(15(16,17)18)19-13-10-6-4-3-5-9(10)7-8-20(11)13/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate?
ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 308.26 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)imidazo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 12687078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).