5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol

C16H14F3NO2 — CID 54348974

IUPAC5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC1=CCc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C16H14F3NO2/c1-9-5-6-12-13(7-9)15(22)20(14(12)21)11-4-2-3-10(8-11)16(17,18)19/h2-5,8,21-22H,6-7H2,1H3
InChIKeyUEINWNNOCRLJQY-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.95
Rot. Bonds1

About 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol

5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 54348974) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID54348974
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC1=CCc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C16H14F3NO2/c1-9-5-6-12-13(7-9)15(22)20(14(12)21)11-4-2-3-10(8-11)16(17,18)19/h2-5,8,21-22H,6-7H2,1H3
InChIKeyUEINWNNOCRLJQY-UHFFFAOYSA-N
XLogP3.95
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol 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

1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
1-(4-Methylphenyl)pyrrole-2,5-diol
CID 90898575
1-(2-Tert-butylphenyl)pyrrole-2,5-diol
CID 90922955
1-(3-Methylphenyl)pyrrole-2,5-diol
CID 91072733
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
3-(Fluoromethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53672260
1-(4-Fluoro-2-methylphenyl)-3-(iodomethyl)pyrrole-2,5-diol
CID 53678754
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
3-(Bromomethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 53767631

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (CID 54348974) is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol is CC1=CCc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1.
What is the InChIKey of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is UEINWNNOCRLJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-9-5-6-12-13(7-9)15(22)20(14(12)21)11-4-2-3-10(8-11)16(17,18)19/h2-5,8,21-22H,6-7H2,1H3.
What are the key properties of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 309.29 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54348974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).