6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole

C16H10F2N2 — CID 137366910

IUPAC6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole
SMILESCn1ncc2ccc(C#Cc3c(F)cccc3F)cc21
InChIInChI=1S/C16H10F2N2/c1-20-16-9-11(5-7-12(16)10-19-20)6-8-13-14(17)3-2-4-15(13)18/h2-5,7,9-10H,1H3
InChIKeyGWTJAHWHBQXHQS-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.25
Rot. Bonds

About 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole

6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole (PubChem CID 137366910) has the molecular formula C16H10F2N2 and a molecular weight of 268.27 g/mol. Its IUPAC name is 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole.

Molecular Properties

Compound Name6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole
PubChem CID137366910
Molecular FormulaC16H10F2N2
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole
SMILESCn1ncc2ccc(C#Cc3c(F)cccc3F)cc21
InChIInChI=1S/C16H10F2N2/c1-20-16-9-11(5-7-12(16)10-19-20)6-8-13-14(17)3-2-4-15(13)18/h2-5,7,9-10H,1H3
InChIKeyGWTJAHWHBQXHQS-UHFFFAOYSA-N
XLogP3.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-1-methylindazole?
The IUPAC name of 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole (CID 137366910) is 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole.
What is the SMILES notation for 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole?
The canonical SMILES for 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole is Cn1ncc2ccc(C#Cc3c(F)cccc3F)cc21.
What is the InChIKey of 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole?
The InChIKey is GWTJAHWHBQXHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2/c1-20-16-9-11(5-7-12(16)10-19-20)6-8-13-14(17)3-2-4-15(13)18/h2-5,7,9-10H,1H3.
What are the key properties of 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole?
6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole has a molecular weight of 268.27 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-difluorophenyl)ethynyl]-1-methylindazole is sourced from PubChem (CID 137366910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).