methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate

C13H9F3N2O2 — CID 170973105

IUPACmethyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cn1cc(C(F)(F)F)nc1-2
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)7-2-3-9-8(4-7)5-18-6-10(13(14,15)16)17-11(9)18/h2-4,6H,5H2,1H3
InChIKeyVSFBCBNTMBXUMD-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.72
Rot. Bonds1

About methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate

methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate (PubChem CID 170973105) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate
PubChem CID170973105
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Namemethyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cn1cc(C(F)(F)F)nc1-2
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)7-2-3-9-8(4-7)5-18-6-10(13(14,15)16)17-11(9)18/h2-4,6H,5H2,1H3
InChIKeyVSFBCBNTMBXUMD-UHFFFAOYSA-N
XLogP2.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 172585882
methyl 3-hydroxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 162378399
methyl 5-fluoro-6-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine-3-carboxylate
CID 172586617
methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 172586392
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
CID 165391069
methyl 5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate
CID 177269219
methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate
CID 166552654
methyl 1-tritylindazole-5-carboxylate
CID 141058528

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate (CID 170973105) is methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate is COC(=O)c1ccc2c(c1)Cn1cc(C(F)(F)F)nc1-2.
What is the InChIKey of methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate?
The InChIKey is VSFBCBNTMBXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-20-12(19)7-2-3-9-8(4-7)5-18-6-10(13(14,15)16)17-11(9)18/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate?
methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate is sourced from PubChem (CID 170973105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).