5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline

C17H9F2N — CID 137366953

IUPAC5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline
SMILESFc1cccc(F)c1C#Cc1cccc2cnccc12
InChIInChI=1S/C17H9F2N/c18-16-5-2-6-17(19)15(16)8-7-12-3-1-4-13-11-20-10-9-14(12)13/h1-6,9-11H
InChIKeyNHOHKKUNMFBJEK-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.91
Rot. Bonds

About 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline

5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline (PubChem CID 137366953) has the molecular formula C17H9F2N and a molecular weight of 265.26 g/mol. Its IUPAC name is 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline.

Molecular Properties

Compound Name5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline
PubChem CID137366953
Molecular FormulaC17H9F2N
Molecular Weight265.26 g/mol
Exact Mass265.07
IUPAC Name5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline
SMILESFc1cccc(F)c1C#Cc1cccc2cnccc12
InChIInChI=1S/C17H9F2N/c18-16-5-2-6-17(19)15(16)8-7-12-3-1-4-13-11-20-10-9-14(12)13/h1-6,9-11H
InChIKeyNHOHKKUNMFBJEK-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 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
The IUPAC name of 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline (CID 137366953) is 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline.
What is the SMILES notation for 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
The canonical SMILES for 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline is Fc1cccc(F)c1C#Cc1cccc2cnccc12.
What is the InChIKey of 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
The InChIKey is NHOHKKUNMFBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N/c18-16-5-2-6-17(19)15(16)8-7-12-3-1-4-13-11-20-10-9-14(12)13/h1-6,9-11H.
What are the key properties of 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline?
5-[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 5-[2-(2,6-difluorophenyl)ethynyl]isoquinoline is sourced from PubChem (CID 137366953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).