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

C17H15ClF3NO2 — CID 54038422

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3cc(C(F)(F)F)ccc3Cl)c2O)C1
InChIInChI=1S/C17H15ClF3NO2/c1-8-5-11-12(6-9(8)2)16(24)22(15(11)23)14-7-10(17(19,20)21)3-4-13(14)18/h3-4,7,23-24H,5-6H2,1-2H3
InChIKeyLKPRZZORRHHIBF-UHFFFAOYSA-N
MW357.76 g/mol
LogP5.00
Rot. Bonds1

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

2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol (PubChem CID 54038422) has the molecular formula C17H15ClF3NO2 and a molecular weight of 357.76 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
PubChem CID54038422
Molecular FormulaC17H15ClF3NO2
Molecular Weight357.76 g/mol
Exact Mass357.07
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3cc(C(F)(F)F)ccc3Cl)c2O)C1
InChIInChI=1S/C17H15ClF3NO2/c1-8-5-11-12(6-9(8)2)16(24)22(15(11)23)14-7-10(17(19,20)21)3-4-13(14)18/h3-4,7,23-24H,5-6H2,1-2H3
InChIKeyLKPRZZORRHHIBF-UHFFFAOYSA-N
XLogP5.00
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 55.00
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-(5-Amino-4-chloro-2-fluorophenyl)-4,5-dihydroisoindole-1,3-diol
CID 53764616
1-(2-Chloro-4-fluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53855944
2-[4-Chloro-5-[ethylphosphanylmethyl(methyl)amino]-2-fluorophenyl]-4,5-dihydroisoindole-1,3-diol
CID 53881819
1-(4-Chloro-3-fluoro-5-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53921274
2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 54026611
1-(4-Chloro-2-fluorophenyl)-3,4-dimethylpyrrole-2,5-diol
CID 54033676
1-(2-Chloro-5-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 54108882
1-(5-Chloro-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 54173697
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol
CID 54187661
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol
CID 54207533
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
CID 54257659
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol (CID 54038422) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol is CC1=C(C)Cc2c(c(O)n(-c3cc(C(F)(F)F)ccc3Cl)c2O)C1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The InChIKey is LKPRZZORRHHIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2/c1-8-5-11-12(6-9(8)2)16(24)22(15(11)23)14-7-10(17(19,20)21)3-4-13(14)18/h3-4,7,23-24H,5-6H2,1-2H3.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol has a molecular weight of 357.76 g/mol, XLogP of 5.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54038422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).