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

C21H18F3NO2 — CID 91263652

IUPAC5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)CC(c1ccccc1)CC2
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)15-7-4-8-16(12-15)25-19(26)17-10-9-14(11-18(17)20(25)27)13-5-2-1-3-6-13/h1-8,12,14,26-27H,9-11H2
InChIKeyZAXPOSWFIKFIRU-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.18
Rot. Bonds2

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

5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91263652) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91263652
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)CC(c1ccccc1)CC2
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)15-7-4-8-16(12-15)25-19(26)17-10-9-14(11-18(17)20(25)27)13-5-2-1-3-6-13/h1-8,12,14,26-27H,9-11H2
InChIKeyZAXPOSWFIKFIRU-UHFFFAOYSA-N
XLogP5.18
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91263652) is 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)CC(c1ccccc1)CC2.
What is the InChIKey of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is ZAXPOSWFIKFIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c22-21(23,24)15-7-4-8-16(12-15)25-19(26)17-10-9-14(11-18(17)20(25)27)13-5-2-1-3-6-13/h1-8,12,14,26-27H,9-11H2.
What are the key properties of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 373.37 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91263652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).