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

C17H13F6NO2 — CID 54026611

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1=CCc2c(c(O)n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C17H13F6NO2/c1-8-2-3-12-13(4-8)15(26)24(14(12)25)11-6-9(16(18,19)20)5-10(7-11)17(21,22)23/h2,5-7,25-26H,3-4H2,1H3
InChIKeyLCPUGMHXURRAED-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.97
Rot. Bonds1

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

2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol (PubChem CID 54026611) has the molecular formula C17H13F6NO2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
PubChem CID54026611
Molecular FormulaC17H13F6NO2
Molecular Weight377.28 g/mol
Exact Mass377.09
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1=CCc2c(c(O)n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O)C1
InChIInChI=1S/C17H13F6NO2/c1-8-2-3-12-13(4-8)15(26)24(14(12)25)11-6-9(16(18,19)20)5-10(7-11)17(21,22)23/h2,5-7,25-26H,3-4H2,1H3
InChIKeyLCPUGMHXURRAED-UHFFFAOYSA-N
XLogP4.97
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.97
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 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol (CID 54026611) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol is CC1=CCc2c(c(O)n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol?
The InChIKey is LCPUGMHXURRAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO2/c1-8-2-3-12-13(4-8)15(26)24(14(12)25)11-6-9(16(18,19)20)5-10(7-11)17(21,22)23/h2,5-7,25-26H,3-4H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol?
2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol has a molecular weight of 377.28 g/mol, XLogP of 4.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54026611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).