5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol

C16H9F2NO — CID 91574875

IUPAC5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol
SMILESOc1[nH]cc2cc(C#Cc3cccc(F)c3F)ccc12
InChIInChI=1S/C16H9F2NO/c17-14-3-1-2-11(15(14)18)6-4-10-5-7-13-12(8-10)9-19-16(13)20/h1-3,5,7-9,19-20H
InChIKeyLTSJDZUHABUSMV-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.55
Rot. Bonds

About 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol

5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol (PubChem CID 91574875) has the molecular formula C16H9F2NO and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol.

Molecular Properties

Compound Name5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol
PubChem CID91574875
Molecular FormulaC16H9F2NO
Molecular Weight269.25 g/mol
Exact Mass269.07
IUPAC Name5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol
SMILESOc1[nH]cc2cc(C#Cc3cccc(F)c3F)ccc12
InChIInChI=1S/C16H9F2NO/c17-14-3-1-2-11(15(14)18)6-4-10-5-7-13-12(8-10)9-19-16(13)20/h1-3,5,7-9,19-20H
InChIKeyLTSJDZUHABUSMV-UHFFFAOYSA-N
XLogP3.55
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
The IUPAC name of 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol (CID 91574875) is 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol.
What is the SMILES notation for 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
The canonical SMILES for 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol is Oc1[nH]cc2cc(C#Cc3cccc(F)c3F)ccc12.
What is the InChIKey of 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
The InChIKey is LTSJDZUHABUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO/c17-14-3-1-2-11(15(14)18)6-4-10-5-7-13-12(8-10)9-19-16(13)20/h1-3,5,7-9,19-20H.
What are the key properties of 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol has a molecular weight of 269.25 g/mol, XLogP of 3.55, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-difluorophenyl)ethynyl]-2H-isoindol-1-ol is sourced from PubChem (CID 91574875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).