4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole

C16H16F2N2O — CID 66793183

IUPAC4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole
SMILESFCCC#Cc1ccc2c(cnn2C2CCCCO2)c1F
InChIInChI=1S/C16H16F2N2O/c17-9-3-1-5-12-7-8-14-13(16(12)18)11-19-20(14)15-6-2-4-10-21-15/h7-8,11,15H,2-4,6,9-10H2
InChIKeyZLFNTDPMVRBBDB-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.59
Rot. Bonds2

About 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole

4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole (PubChem CID 66793183) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole
PubChem CID66793183
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole
SMILESFCCC#Cc1ccc2c(cnn2C2CCCCO2)c1F
InChIInChI=1S/C16H16F2N2O/c17-9-3-1-5-12-7-8-14-13(16(12)18)11-19-20(14)15-6-2-4-10-21-15/h7-8,11,15H,2-4,6,9-10H2
InChIKeyZLFNTDPMVRBBDB-UHFFFAOYSA-N
XLogP3.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
The IUPAC name of 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole (CID 66793183) is 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
The canonical SMILES for 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole is FCCC#Cc1ccc2c(cnn2C2CCCCO2)c1F.
What is the InChIKey of 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
The InChIKey is ZLFNTDPMVRBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O/c17-9-3-1-5-12-7-8-14-13(16(12)18)11-19-20(14)15-6-2-4-10-21-15/h7-8,11,15H,2-4,6,9-10H2.
What are the key properties of 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole has a molecular weight of 290.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 66793183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).