2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C14H14FNO2 — CID 123536853

IUPAC2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)cc1)CCCC2
InChIInChI=1S/C14H14FNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8,17-18H,1-4H2
InChIKeyONLCUPTWEFNYKN-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.91
Rot. Bonds1

About 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 123536853) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID123536853
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)cc1)CCCC2
InChIInChI=1S/C14H14FNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8,17-18H,1-4H2
InChIKeyONLCUPTWEFNYKN-UHFFFAOYSA-N
XLogP2.91
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 123536853) is 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccc(F)cc1)CCCC2.
What is the InChIKey of 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is ONLCUPTWEFNYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8,17-18H,1-4H2.
What are the key properties of 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 247.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 123536853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).