5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol

C17H16F3NO2 — CID 90922917

IUPAC5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3ccc(C(F)(F)F)cc3)c2O)C1
InChIInChI=1S/C17H16F3NO2/c1-9-7-13-14(8-10(9)2)16(23)21(15(13)22)12-5-3-11(4-6-12)17(18,19)20/h3-6,22-23H,7-8H2,1-2H3
InChIKeyGEGKNJRDPDCCSZ-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.34
Rot. Bonds1

About 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol

5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 90922917) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID90922917
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3ccc(C(F)(F)F)cc3)c2O)C1
InChIInChI=1S/C17H16F3NO2/c1-9-7-13-14(8-10(9)2)16(23)21(15(13)22)12-5-3-11(4-6-12)17(18,19)20/h3-6,22-23H,7-8H2,1-2H3
InChIKeyGEGKNJRDPDCCSZ-UHFFFAOYSA-N
XLogP4.34
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-[5-Methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol
CID 22387488
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
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (CID 90922917) is 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol is CC1=C(C)Cc2c(c(O)n(-c3ccc(C(F)(F)F)cc3)c2O)C1.
What is the InChIKey of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is GEGKNJRDPDCCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-9-7-13-14(8-10(9)2)16(23)21(15(13)22)12-5-3-11(4-6-12)17(18,19)20/h3-6,22-23H,7-8H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 323.31 g/mol, XLogP of 4.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90922917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).