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

C16H16F3NO2 — CID 91118298

IUPAC5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCC1CCc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C16H16F3NO2/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/h2-4,8-9,21-22H,5-7H2,1H3
InChIKeyIFAXJLWXLNTENF-UHFFFAOYSA-N
MW311.30 g/mol
LogP4.03
Rot. Bonds1

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

5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91118298) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91118298
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCC1CCc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C16H16F3NO2/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/h2-4,8-9,21-22H,5-7H2,1H3
InChIKeyIFAXJLWXLNTENF-UHFFFAOYSA-N
XLogP4.03
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
17-(2,3,4,5,6-Pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123242163
17-(3,5-Difluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123298077
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
17-(2,4,6-Trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123627757
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
2-(5-Amino-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53833303
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91118298) is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is CC1CCc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1.
What is the InChIKey of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is IFAXJLWXLNTENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/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/h2-4,8-9,21-22H,5-7H2,1H3.
What are the key properties of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 311.30 g/mol, XLogP of 4.03, 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]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91118298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).