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

C16H11F6NO2 — CID 54495389

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC=CC2
InChIInChI=1S/C16H11F6NO2/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13(24)11-3-1-2-4-12(11)14(23)25/h1-2,5-7,24-25H,3-4H2
InChIKeyXYSFPSCDJVTTBP-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.58
Rot. Bonds1

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

2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 54495389) has the molecular formula C16H11F6NO2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID54495389
Molecular FormulaC16H11F6NO2
Molecular Weight363.26 g/mol
Exact Mass363.07
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC=CC2
InChIInChI=1S/C16H11F6NO2/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13(24)11-3-1-2-4-12(11)14(23)25/h1-2,5-7,24-25H,3-4H2
InChIKeyXYSFPSCDJVTTBP-UHFFFAOYSA-N
XLogP4.58
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.58
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-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-(4-Methylphenyl)pyrrole-2,5-diol
CID 90898575
1-(3-Methylphenyl)pyrrole-2,5-diol
CID 91072733
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
3-(Fluoromethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53672260
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
3-(Bromomethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 53767631
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
3-(Fluoromethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 53787699
1-(2,3-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53796365
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 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol (CID 54495389) is 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC=CC2.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is XYSFPSCDJVTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO2/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13(24)11-3-1-2-4-12(11)14(23)25/h1-2,5-7,24-25H,3-4H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol?
2-[3,5-bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 363.26 g/mol, XLogP of 4.58, 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]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54495389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).