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

C17H16F3NO2 — CID 54264176

IUPAC5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C17H16F3NO2/c1-9-6-13-14(7-10(9)2)16(23)21(15(13)22)12-5-3-4-11(8-12)17(18,19)20/h3-5,8,22-23H,6-7H2,1-2H3
InChIKeyRFOYAMNQDDNMFT-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.34
Rot. Bonds1

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

5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 54264176) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID54264176
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C17H16F3NO2/c1-9-6-13-14(7-10(9)2)16(23)21(15(13)22)12-5-3-4-11(8-12)17(18,19)20/h3-5,8,22-23H,6-7H2,1-2H3
InChIKeyRFOYAMNQDDNMFT-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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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (CID 54264176) is 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol is CC1=C(C)Cc2c(c(O)n(-c3cccc(C(F)(F)F)c3)c2O)C1.
What is the InChIKey of 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is RFOYAMNQDDNMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-9-6-13-14(7-10(9)2)16(23)21(15(13)22)12-5-3-4-11(8-12)17(18,19)20/h3-5,8,22-23H,6-7H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
5,6-dimethyl-2-[3-(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-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54264176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).