5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol

C14H14FNO2 — CID 54287249

IUPAC5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
SMILESOc1[nH]c(O)c2c1CCC(c1ccc(F)cc1)C2
InChIInChI=1S/C14H14FNO2/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)14(18)16-13(11)17/h1-2,4-5,9,16-18H,3,6-7H2
InChIKeyRUZUVAOROMSZIL-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.84
Rot. Bonds1

About 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol

5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol (PubChem CID 54287249) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
PubChem CID54287249
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
SMILESOc1[nH]c(O)c2c1CCC(c1ccc(F)cc1)C2
InChIInChI=1S/C14H14FNO2/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)14(18)16-13(11)17/h1-2,4-5,9,16-18H,3,6-7H2
InChIKeyRUZUVAOROMSZIL-UHFFFAOYSA-N
XLogP2.84
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol?
The IUPAC name of 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol (CID 54287249) is 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol.
What is the SMILES notation for 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol?
The canonical SMILES for 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol is Oc1[nH]c(O)c2c1CCC(c1ccc(F)cc1)C2.
What is the InChIKey of 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol?
The InChIKey is RUZUVAOROMSZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)14(18)16-13(11)17/h1-2,4-5,9,16-18H,3,6-7H2.
What are the key properties of 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol?
5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol has a molecular weight of 247.27 g/mol, XLogP of 2.84, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol is sourced from PubChem (CID 54287249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).