5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol

C16H9F2NO — CID 90731778

IUPAC5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol
SMILESOc1[nH]cc2cc(C#Cc3ccc(F)c(F)c3)ccc12
InChIInChI=1S/C16H9F2NO/c17-14-6-4-11(8-15(14)18)2-1-10-3-5-13-12(7-10)9-19-16(13)20/h3-9,19-20H
InChIKeyZNXMLZNVVJDFCS-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.55
Rot. Bonds

About 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol

5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol (PubChem CID 90731778) has the molecular formula C16H9F2NO and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol.

Molecular Properties

Compound Name5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol
PubChem CID90731778
Molecular FormulaC16H9F2NO
Molecular Weight269.25 g/mol
Exact Mass269.07
IUPAC Name5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol
SMILESOc1[nH]cc2cc(C#Cc3ccc(F)c(F)c3)ccc12
InChIInChI=1S/C16H9F2NO/c17-14-6-4-11(8-15(14)18)2-1-10-3-5-13-12(7-10)9-19-16(13)20/h3-9,19-20H
InChIKeyZNXMLZNVVJDFCS-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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Related Compounds

2-fluoro-4-(7-methyl-1H-indol-3-yl)phenol
CID 56714363
Isoindolol
CID 21225249
2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate
CID 18400450
4-(4-fluorophenyl)-6-methoxy-9-methyl-2H-benzo[f]isoindol-1-ol
CID 53644487
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
6-fluoro-2H-isoindol-1-ol
CID 54270389
4-fluoro-2H-isoindol-1-ol
CID 54413322
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
4-(4-fluorophenyl)-6-methoxy-2H-benzo[f]isoindol-1-ol
CID 54503099
2H-isoindol-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)borinic acid
CID 88257609
6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
2-[(4-Fluorophenyl)methyl]-7-iodoisoindol-1-ol
CID 90733817

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
The IUPAC name of 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol (CID 90731778) is 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol.
What is the SMILES notation for 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
The canonical SMILES for 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol is Oc1[nH]cc2cc(C#Cc3ccc(F)c(F)c3)ccc12.
What is the InChIKey of 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
The InChIKey is ZNXMLZNVVJDFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO/c17-14-6-4-11(8-15(14)18)2-1-10-3-5-13-12(7-10)9-19-16(13)20/h3-9,19-20H.
What are the key properties of 5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol?
5-[2-(3,4-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-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol is sourced from PubChem (CID 90731778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).