6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline

C17H9F2N — CID 137366943

IUPAC6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline
SMILESFc1cccc(F)c1C#Cc1ccc2cnccc2c1
InChIInChI=1S/C17H9F2N/c18-16-2-1-3-17(19)15(16)7-5-12-4-6-14-11-20-9-8-13(14)10-12/h1-4,6,8-11H
InChIKeyRWAMUWJKCKHACQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.91
Rot. Bonds

About 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline

6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline (PubChem CID 137366943) has the molecular formula C17H9F2N and a molecular weight of 265.26 g/mol. Its IUPAC name is 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline.

Molecular Properties

Compound Name6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline
PubChem CID137366943
Molecular FormulaC17H9F2N
Molecular Weight265.26 g/mol
Exact Mass265.07
IUPAC Name6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline
SMILESFc1cccc(F)c1C#Cc1ccc2cnccc2c1
InChIInChI=1S/C17H9F2N/c18-16-2-1-3-17(19)15(16)7-5-12-4-6-14-11-20-9-8-13(14)10-12/h1-4,6,8-11H
InChIKeyRWAMUWJKCKHACQ-UHFFFAOYSA-N
XLogP3.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
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 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
The IUPAC name of 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline (CID 137366943) is 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline.
What is the SMILES notation for 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
The canonical SMILES for 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline is Fc1cccc(F)c1C#Cc1ccc2cnccc2c1.
What is the InChIKey of 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
The InChIKey is RWAMUWJKCKHACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N/c18-16-2-1-3-17(19)15(16)7-5-12-4-6-14-11-20-9-8-13(14)10-12/h1-4,6,8-11H.
What are the key properties of 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline has a molecular weight of 265.26 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-difluorophenyl)ethynyl]isoquinoline is sourced from PubChem (CID 137366943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).